3-chloro-4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide

C15H21ClN2S — CID 63520304

IUPAC3-chloro-4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide
SMILESCC1CCCCC1N(C)c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C15H21ClN2S/c1-10-5-3-4-6-13(10)18(2)14-8-7-11(15(17)19)9-12(14)16/h7-10,13H,3-6H2,1-2H3,(H2,17,19)
InChIKeyGQXONPFINUNJMH-UHFFFAOYSA-N
MW296.87 g/mol
LogP3.99
Rot. Bonds3

About 3-chloro-4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide

3-chloro-4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide (PubChem CID 63520304) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is 3-chloro-4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide
PubChem CID63520304
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC Name3-chloro-4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide
SMILESCC1CCCCC1N(C)c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C15H21ClN2S/c1-10-5-3-4-6-13(10)18(2)14-8-7-11(15(17)19)9-12(14)16/h7-10,13H,3-6H2,1-2H3,(H2,17,19)
InChIKeyGQXONPFINUNJMH-UHFFFAOYSA-N
XLogP3.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.87
LogP ≤ 53.99
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

3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide
CID 63087274
4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide
CID 55005499
3-chloro-N'-hydroxy-4-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide
CID 102632381
(E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid
CID 81151736
3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide
CID 55181997
5-chloro-N'-hydroxy-2-[methyl-(2-methylcyclohexyl)amino]benzenecarboximidamide
CID 76944707
3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
CID 102666037
3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide
CID 63694049
3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzenecarbothioamide
CID 79878833
3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide
CID 63088155
3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide
CID 102666326
3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 63086947

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide (CID 63520304) is 3-chloro-4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide is CC1CCCCC1N(C)c1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide?
The InChIKey is GQXONPFINUNJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2S/c1-10-5-3-4-6-13(10)18(2)14-8-7-11(15(17)19)9-12(14)16/h7-10,13H,3-6H2,1-2H3,(H2,17,19).
What are the key properties of 3-chloro-4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide?
3-chloro-4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide has a molecular weight of 296.87 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide is sourced from PubChem (CID 63520304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).