4-(cyclohexylmethylsulfanyl)benzene-1,2-diamine

C13H20N2S — CID 20532843

IUPAC4-(cyclohexylmethylsulfanyl)benzene-1,2-diamine
SMILESNc1ccc(SCC2CCCCC2)cc1N
InChIInChI=1S/C13H20N2S/c14-12-7-6-11(8-13(12)15)16-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9,14-15H2
InChIKeyWXAPSUBRMNXDBS-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.52
Rot. Bonds3

About 4-(cyclohexylmethylsulfanyl)benzene-1,2-diamine

4-(cyclohexylmethylsulfanyl)benzene-1,2-diamine (PubChem CID 20532843) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 4-(cyclohexylmethylsulfanyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(cyclohexylmethylsulfanyl)benzene-1,2-diamine
PubChem CID20532843
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name4-(cyclohexylmethylsulfanyl)benzene-1,2-diamine
SMILESNc1ccc(SCC2CCCCC2)cc1N
InChIInChI=1S/C13H20N2S/c14-12-7-6-11(8-13(12)15)16-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9,14-15H2
InChIKeyWXAPSUBRMNXDBS-UHFFFAOYSA-N
XLogP3.52
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.52
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

4-(cyclopentylmethylsulfanyl)-2-methylaniline
CID 63119416
2-amino-5-(cyclopentylmethylsulfanyl)benzoic acid
CID 63119610
1-[3-(cyclopentylmethylsulfanyl)phenyl]ethanamine
CID 64662332
3-(cyclohexylmethylsulfanyl)-5-deuteriobenzaldehyde
CID 87281250
(1S)-1-[5-(cyclopentylmethylsulfanyl)-2-pyridinyl]ethanamine
CID 83124314
3-(cyclopentylmethylsulfanyl)-5-ethoxyaniline
CID 80736591
2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820426
[1-[4-(cyclopropylmethylsulfanyl)phenyl]cyclohexyl]methanamine
CID 117441232
4-propylsulfanylbenzene-1,2-diamine
CID 3017084
3-[5-(cyclohexylmethylsulfanyl)-2-hydroxyphenyl]-3-hydroxypropanenitrile
CID 67130439
2-(cyclobutylmethylsulfanyl)-4-methoxyaniline
CID 79518188
2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
CID 79613338

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethylsulfanyl)benzene-1,2-diamine?
The IUPAC name of 4-(cyclohexylmethylsulfanyl)benzene-1,2-diamine (CID 20532843) is 4-(cyclohexylmethylsulfanyl)benzene-1,2-diamine.
What is the SMILES notation for 4-(cyclohexylmethylsulfanyl)benzene-1,2-diamine?
The canonical SMILES for 4-(cyclohexylmethylsulfanyl)benzene-1,2-diamine is Nc1ccc(SCC2CCCCC2)cc1N.
What is the InChIKey of 4-(cyclohexylmethylsulfanyl)benzene-1,2-diamine?
The InChIKey is WXAPSUBRMNXDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c14-12-7-6-11(8-13(12)15)16-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9,14-15H2.
What are the key properties of 4-(cyclohexylmethylsulfanyl)benzene-1,2-diamine?
4-(cyclohexylmethylsulfanyl)benzene-1,2-diamine has a molecular weight of 236.38 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethylsulfanyl)benzene-1,2-diamine is sourced from PubChem (CID 20532843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).