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CAS 1014-70-6 Simetryne molecular structure lightbox
CAS RN: 1014-70-6

Simetryne

Product Availability

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4 package records4 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250308 1.2ml In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250624 1.2ml In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250808 100mg In stock Shanghai Inquiry
Batchno.20260115 250mg In stock Shanghai Inquiry
  • Product code: SSC-002243
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1014-70-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1014-70-6 / 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

Simetryn | GY-Bon | 2,4-Bis(ethylamino)-6-methylthio-1,3,5-triazine

Standard CAS: 1014-70-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1014-70-6
Multi CAS
No
Molecular Formula
C8H15N5S
Molecular Weight
213.310000
Exact Mass
213.104817
SMILES
CCNC1=NC(=NC(=N1)SC)NCC
InChI
InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
InChIKey
MGLWZSOBALDPEK-UHFFFAOYSA-N
Synonyms
Simetryn GY-Bon 2,4-Bis(ethylamino)-6-methylthio-1,3,5-triazine 2,4-Bis(ethylamino)-6-(methylthio)-s-triazine N,N'-Diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
59.94
TPSA
62.73

LogP / Solubility

WLOGP
1.46
MLOGP
1.28
XLogP3
2.5
Consensus LogP
1.75
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard Health Hazard
Signal
Warning
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H332 (88.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501 P261, P264, P270, P271, P273, P301+P317, P304+P340, P317, P330, P391, and P501 P273, P391, and P501 P260, P264, P270, P301+P317, P308+P316, P319, P330, P332+P317, P405, and P501

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