3-amino-4-[(3-methylcyclohexyl)sulfanylmethyl]benzamide

C15H22N2OS — CID 62720802

IUPAC3-amino-4-[(3-methylcyclohexyl)sulfanylmethyl]benzamide
SMILESCC1CCCC(SCc2ccc(C(N)=O)cc2N)C1
InChIInChI=1S/C15H22N2OS/c1-10-3-2-4-13(7-10)19-9-12-6-5-11(15(17)18)8-14(12)16/h5-6,8,10,13H,2-4,7,9,16H2,1H3,(H2,17,18)
InChIKeyHUQWWOIEVYVUHW-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.18
Rot. Bonds4

About 3-amino-4-[(3-methylcyclohexyl)sulfanylmethyl]benzamide

3-amino-4-[(3-methylcyclohexyl)sulfanylmethyl]benzamide (PubChem CID 62720802) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-amino-4-[(3-methylcyclohexyl)sulfanylmethyl]benzamide.

Molecular Properties

Compound Name3-amino-4-[(3-methylcyclohexyl)sulfanylmethyl]benzamide
PubChem CID62720802
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name3-amino-4-[(3-methylcyclohexyl)sulfanylmethyl]benzamide
SMILESCC1CCCC(SCc2ccc(C(N)=O)cc2N)C1
InChIInChI=1S/C15H22N2OS/c1-10-3-2-4-13(7-10)19-9-12-6-5-11(15(17)18)8-14(12)16/h5-6,8,10,13H,2-4,7,9,16H2,1H3,(H2,17,18)
InChIKeyHUQWWOIEVYVUHW-UHFFFAOYSA-N
XLogP3.18
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-[(3-methylcyclohexyl)sulfanylmethyl]aniline
CID 114048829
2-[(3-methylcyclohexyl)sulfanylmethyl]benzohydrazide
CID 63580703
3-amino-4-ethylbenzamide
CID 19977641
5-[(3-methylcyclohexyl)sulfanylmethyl]furan-3-carboxylic acid
CID 62720436
3-amino-4-[(3,5-dimethylcyclohexyl)oxymethyl]benzamide
CID 64731168
3-[(3-methylcyclohexyl)sulfanylmethyl]pyridin-2-amine
CID 62721197
methyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate
CID 82975836
N-(2-amino-4-methylphenyl)-2-(3-methylcyclohexyl)sulfanylacetamide
CID 62723140
N-(2-amino-4-chlorophenyl)-2-(3-methylcyclohexyl)sulfanylacetamide
CID 62720631
3-amino-N,N-dimethyl-4-(3-methylcyclohexyl)sulfanylbenzamide
CID 82989697
3-amino-4-(butan-2-ylsulfanylmethyl)benzamide
CID 43377238
3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide
CID 107770545

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-methylcyclohexyl)sulfanylmethyl]benzamide?
The IUPAC name of 3-amino-4-[(3-methylcyclohexyl)sulfanylmethyl]benzamide (CID 62720802) is 3-amino-4-[(3-methylcyclohexyl)sulfanylmethyl]benzamide.
What is the SMILES notation for 3-amino-4-[(3-methylcyclohexyl)sulfanylmethyl]benzamide?
The canonical SMILES for 3-amino-4-[(3-methylcyclohexyl)sulfanylmethyl]benzamide is CC1CCCC(SCc2ccc(C(N)=O)cc2N)C1.
What is the InChIKey of 3-amino-4-[(3-methylcyclohexyl)sulfanylmethyl]benzamide?
The InChIKey is HUQWWOIEVYVUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-10-3-2-4-13(7-10)19-9-12-6-5-11(15(17)18)8-14(12)16/h5-6,8,10,13H,2-4,7,9,16H2,1H3,(H2,17,18).
What are the key properties of 3-amino-4-[(3-methylcyclohexyl)sulfanylmethyl]benzamide?
3-amino-4-[(3-methylcyclohexyl)sulfanylmethyl]benzamide has a molecular weight of 278.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-methylcyclohexyl)sulfanylmethyl]benzamide is sourced from PubChem (CID 62720802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).