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CAS 109-40-0 Thiourea, N,N’-dioctyl- molecular structure lightbox
CAS RN: 109-40-0

Thiourea, N,N’-dioctyl-

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Batchno.20250331 100mg In stock Shanghai Inquiry
Batchno.20250831 1g In stock Shanghai Inquiry
Batchno.20251226 250mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS109-40-0
  • Purity/Analytical Methods: >99.0%
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109-40-0 / 1,3-dioctylthiourea

1,3-DIOCTYL-2-THIOUREA | RefChem:414717 | 654-518-2

Standard CAS: 109-40-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
109-40-0
Multi CAS
No
Molecular Formula
C17H36N2S
Molecular Weight
300.500000
Exact Mass
300.259920
SMILES
CCCCCCCCNC(=S)NCCCCCCCC
InChI
InChI=1S/C17H36N2S/c1-3-5-7-9-11-13-15-18-17(20)19-16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H2,18,19,20)
InChIKey
RNGRBOULPSEYNL-UHFFFAOYSA-N
Synonyms
1,3-DIOCTYL-2-THIOUREA RefChem:414717 654-518-2 1,3-dioctylthiourea MFCD00022142

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.94
Rotatable bonds
14
H-bond acceptors
1
H-bond donors
2
Molar refractivity
95.36
TPSA
24.06

LogP / Solubility

WLOGP
5.17
MLOGP
4.56
XLogP3
6.8
Consensus LogP
5.51
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.59
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.88

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, and P501 P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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