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

C15H22N2S — CID 62307855

IUPAC4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NC2CCCCC2C)c1
InChIInChI=1S/C15H22N2S/c1-10-7-8-12(15(16)18)14(9-10)17-13-6-4-3-5-11(13)2/h7-9,11,13,17H,3-6H2,1-2H3,(H2,16,18)
InChIKeyVUQJPTUIUDJFAV-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.62
Rot. Bonds3

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

4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide (PubChem CID 62307855) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide
PubChem CID62307855
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NC2CCCCC2C)c1
InChIInChI=1S/C15H22N2S/c1-10-7-8-12(15(16)18)14(9-10)17-13-6-4-3-5-11(13)2/h7-9,11,13,17H,3-6H2,1-2H3,(H2,16,18)
InChIKeyVUQJPTUIUDJFAV-UHFFFAOYSA-N
XLogP3.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide
CID 55224049
5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 107928901
4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 63518518
2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzenecarbothioamide
CID 62301266
3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide
CID 55181997
4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide
CID 114902918
4-methyl-2-(methylamino)benzenecarbothioamide
CID 62309052
2-(2-cyclopentyloxyethylamino)-4-methylbenzenecarbothioamide
CID 55260122
4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide
CID 62845288
2-[(2-methylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63519220
2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide
CID 79520259
4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide
CID 64669623

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide?
The IUPAC name of 4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide (CID 62307855) is 4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide is Cc1ccc(C(N)=S)c(NC2CCCCC2C)c1.
What is the InChIKey of 4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide?
The InChIKey is VUQJPTUIUDJFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-10-7-8-12(15(16)18)14(9-10)17-13-6-4-3-5-11(13)2/h7-9,11,13,17H,3-6H2,1-2H3,(H2,16,18).
What are the key properties of 4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide?
4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide has a molecular weight of 262.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide is sourced from PubChem (CID 62307855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).