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CAS 16111-27-6 S-[2-(Dimethylamino)ethyl]isothiourea Dihydrochloride molecular structure lightbox
CAS RN: 16111-27-6

S-[2-(Dimethylamino)ethyl]isothiourea Dihydrochloride

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250530 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-068850
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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: 10g
  • Available purity: 0
  • 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 16111-27-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g 0 0 Out of Stock Beijing Inquiry

16111-27-6 / 2-(dimethylamino)ethyl carbamimidothioate;dihydrochloride

Standard CAS: 16111-27-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16111-27-6
Multi CAS
No
Molecular Formula
C5H15Cl2N3S
Molecular Weight
220.160000
Exact Mass
219.036374
SMILES
CN(C)CCSC(=N)N.Cl.Cl
InChI
InChI=1S/C5H13N3S.2ClH/c1-8(2)3-4-9-5(6)7;;/h3-4H2,1-2H3,(H3,6,7);2*1H
InChIKey
FXBRVWUWVBAZKC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.42
TPSA
53.11

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
1.02
Consensus LogP
0.98
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
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)
-3.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (60%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (20%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501

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