2-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzenecarbothioamide

C16H24N2OS — CID 81306267

IUPAC2-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(NC2CCC(C)C(C)C2)c1
InChIInChI=1S/C16H24N2OS/c1-10-4-5-12(8-11(10)2)18-15-9-13(19-3)6-7-14(15)16(17)20/h6-7,9-12,18H,4-5,8H2,1-3H3,(H2,17,20)
InChIKeyFYLNUZXURIKACZ-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.57
Rot. Bonds4

About 2-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzenecarbothioamide

2-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzenecarbothioamide (PubChem CID 81306267) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzenecarbothioamide
PubChem CID81306267
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name2-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(NC2CCC(C)C(C)C2)c1
InChIInChI=1S/C16H24N2OS/c1-10-4-5-12(8-11(10)2)18-15-9-13(19-3)6-7-14(15)16(17)20/h6-7,9-12,18H,4-5,8H2,1-3H3,(H2,17,20)
InChIKeyFYLNUZXURIKACZ-UHFFFAOYSA-N
XLogP3.57
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethyl-2-methylcyclopentyl)amino]-4-methoxybenzenecarbothioamide
CID 81306521
N-(3,4-dimethylcyclohexyl)-4-methoxyaniline
CID 64731604
2-cyclobutyloxy-4-methoxybenzenecarbothioamide
CID 81302804
2-(2,2-dimethylhydrazinyl)-4-methoxybenzenecarbothioamide
CID 83016164
2-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzenecarbothioamide
CID 81306093
2-(2-cyclohexyloxyethylamino)-4-methoxybenzenecarbothioamide
CID 81297349
4-methoxy-2-(4-methylanilino)benzenecarbothioamide
CID 81306668
3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzamide
CID 64738505
1-N-(3,4-dimethylcyclohexyl)-4-iodobenzene-1,2-diamine
CID 66082123
2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide
CID 81306064
5-bromo-N-(3,4-dimethylcyclohexyl)-2-methoxyaniline
CID 64744839
4-methoxy-2-(pentylamino)benzenecarbothioamide
CID 81305642

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzenecarbothioamide (CID 81306267) is 2-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(NC2CCC(C)C(C)C2)c1.
What is the InChIKey of 2-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzenecarbothioamide?
The InChIKey is FYLNUZXURIKACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-10-4-5-12(8-11(10)2)18-15-9-13(19-3)6-7-14(15)16(17)20/h6-7,9-12,18H,4-5,8H2,1-3H3,(H2,17,20).
What are the key properties of 2-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzenecarbothioamide?
2-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzenecarbothioamide has a molecular weight of 292.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 81306267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).