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

C16H23ClN2S — CID 63518376

IUPAC4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
SMILESCCC1CCC(N(C)c2cc(Cl)ccc2C(N)=S)CC1
InChIInChI=1S/C16H23ClN2S/c1-3-11-4-7-13(8-5-11)19(2)15-10-12(17)6-9-14(15)16(18)20/h6,9-11,13H,3-5,7-8H2,1-2H3,(H2,18,20)
InChIKeyWAODOBJKFWYSJM-UHFFFAOYSA-N
MW310.89 g/mol
LogP4.38
Rot. Bonds4

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

4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide (PubChem CID 63518376) has the molecular formula C16H23ClN2S and a molecular weight of 310.89 g/mol. Its IUPAC name is 4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
PubChem CID63518376
Molecular FormulaC16H23ClN2S
Molecular Weight310.89 g/mol
Exact Mass310.13
IUPAC Name4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
SMILESCCC1CCC(N(C)c2cc(Cl)ccc2C(N)=S)CC1
InChIInChI=1S/C16H23ClN2S/c1-3-11-4-7-13(8-5-11)19(2)15-10-12(17)6-9-14(15)16(18)20/h6,9-11,13H,3-5,7-8H2,1-2H3,(H2,18,20)
InChIKeyWAODOBJKFWYSJM-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'}

Analyze 4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide
CID 63673867
2-(2-aminopropyl)-5-chloro-N-(4-ethylcyclohexyl)-N-methylaniline
CID 114861531
2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
CID 62496502
5-chloro-2-(ethylaminomethyl)-N-(4-ethylcyclohexyl)-N-methylaniline
CID 114849309
4-chloro-2-[cyclopropyl(methyl)amino]benzoic acid
CID 63081321
5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide
CID 62493684
4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide
CID 55180605
5-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide
CID 64521354
3-chloro-4-[(4-ethylcyclohexyl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 76997661
4-chloro-2-[cyclopentyl(methyl)amino]benzoic acid
CID 63081490
2-[(4-ethylcyclohexyl)-methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546845
5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide
CID 63520647

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide (CID 63518376) is 4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide is CCC1CCC(N(C)c2cc(Cl)ccc2C(N)=S)CC1.
What is the InChIKey of 4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide?
The InChIKey is WAODOBJKFWYSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2S/c1-3-11-4-7-13(8-5-11)19(2)15-10-12(17)6-9-14(15)16(18)20/h6,9-11,13H,3-5,7-8H2,1-2H3,(H2,18,20).
What are the key properties of 4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide?
4-chloro-2-[(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 4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide is sourced from PubChem (CID 63518376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).