4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide

C15H22N2S — CID 63243559

IUPAC4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
SMILESCC1CCC(CNc2ccc(C(N)=S)cc2)CC1
InChIInChI=1S/C15H22N2S/c1-11-2-4-12(5-3-11)10-17-14-8-6-13(7-9-14)15(16)18/h6-9,11-12,17H,2-5,10H2,1H3,(H2,16,18)
InChIKeyUHNYNPXZOMHDRR-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.56
Rot. Bonds4

About 4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide

4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide (PubChem CID 63243559) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
PubChem CID63243559
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
SMILESCC1CCC(CNc2ccc(C(N)=S)cc2)CC1
InChIInChI=1S/C15H22N2S/c1-11-2-4-12(5-3-11)10-17-14-8-6-13(7-9-14)15(16)18/h6-9,11-12,17H,2-5,10H2,1H3,(H2,16,18)
InChIKeyUHNYNPXZOMHDRR-UHFFFAOYSA-N
XLogP3.56
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.56
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

3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 82804459
4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
CID 81278832
1-[4-[(4-aminocyclohexyl)methylamino]phenyl]ethanone
CID 59230003
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962
4-(cyclobutylmethylamino)benzamide
CID 65459398
4-carbamothioyl-N-(cyclopropylmethyl)benzamide
CID 24690503
2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide
CID 107547443
4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 114903210
2-(4-carbamothioylphenyl)-N-[(3-methylcyclopentyl)methyl]acetamide
CID 107413395
3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid
CID 57114204
4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide
CID 104761829
4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide
CID 61436967

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide?
The IUPAC name of 4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide (CID 63243559) is 4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide is CC1CCC(CNc2ccc(C(N)=S)cc2)CC1.
What is the InChIKey of 4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide?
The InChIKey is UHNYNPXZOMHDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-11-2-4-12(5-3-11)10-17-14-8-6-13(7-9-14)15(16)18/h6-9,11-12,17H,2-5,10H2,1H3,(H2,16,18).
What are the key properties of 4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide?
4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide has a molecular weight of 262.42 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 63243559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).