2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide

C16H23ClN2S — CID 62496502

IUPAC2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
SMILESCCC1CCC(N(C)c2cccc(Cl)c2C(N)=S)CC1
InChIInChI=1S/C16H23ClN2S/c1-3-11-7-9-12(10-8-11)19(2)14-6-4-5-13(17)15(14)16(18)20/h4-6,11-12H,3,7-10H2,1-2H3,(H2,18,20)
InChIKeySBMVRTHXHNCBQS-UHFFFAOYSA-N
MW310.89 g/mol
LogP4.38
Rot. Bonds4

About 2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide

2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide (PubChem CID 62496502) has the molecular formula C16H23ClN2S and a molecular weight of 310.89 g/mol. Its IUPAC name is 2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
PubChem CID62496502
Molecular FormulaC16H23ClN2S
Molecular Weight310.89 g/mol
Exact Mass310.13
IUPAC Name2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
SMILESCCC1CCC(N(C)c2cccc(Cl)c2C(N)=S)CC1
InChIInChI=1S/C16H23ClN2S/c1-3-11-7-9-12(10-8-11)19(2)14-6-4-5-13(17)15(14)16(18)20/h4-6,11-12H,3,7-10H2,1-2H3,(H2,18,20)
InChIKeySBMVRTHXHNCBQS-UHFFFAOYSA-N
XLogP4.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.89
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide
CID 64521753
2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide
CID 55079558
2-chloro-6-[cyclopropyl(propyl)amino]benzenecarbothioamide
CID 62502761
2-[(4-aminocyclohexyl)-methylamino]-6-chlorobenzamide
CID 79115109
4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
CID 63518376
3-chloro-2-N-(4-ethylcyclohexyl)-2-N-methylbenzene-1,2-diamine
CID 63402926
(1R)-1-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]propan-1-ol
CID 103959896
2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide
CID 63673867
2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide
CID 114881958
2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide
CID 62500759
2-chloro-6-[methyl(3-methylbutan-2-yl)amino]benzenecarbothioamide
CID 62503125
2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62495818

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide (CID 62496502) is 2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide is CCC1CCC(N(C)c2cccc(Cl)c2C(N)=S)CC1.
What is the InChIKey of 2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide?
The InChIKey is SBMVRTHXHNCBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2S/c1-3-11-7-9-12(10-8-11)19(2)14-6-4-5-13(17)15(14)16(18)20/h4-6,11-12H,3,7-10H2,1-2H3,(H2,18,20).
What are the key properties of 2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide?
2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide has a molecular weight of 310.89 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide is sourced from PubChem (CID 62496502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).