4-N-(4-methylsulfanylphenyl)cyclohexane-1,4-diamine

C13H20N2S — CID 79736798

IUPAC4-N-(4-methylsulfanylphenyl)cyclohexane-1,4-diamine
SMILESCSc1ccc(NC2CCC(N)CC2)cc1
InChIInChI=1S/C13H20N2S/c1-16-13-8-6-12(7-9-13)15-11-4-2-10(14)3-5-11/h6-11,15H,2-5,14H2,1H3
InChIKeyGYSPOUYSEHFQRF-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.09
Rot. Bonds3

About 4-N-(4-methylsulfanylphenyl)cyclohexane-1,4-diamine

4-N-(4-methylsulfanylphenyl)cyclohexane-1,4-diamine (PubChem CID 79736798) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 4-N-(4-methylsulfanylphenyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-methylsulfanylphenyl)cyclohexane-1,4-diamine
PubChem CID79736798
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name4-N-(4-methylsulfanylphenyl)cyclohexane-1,4-diamine
SMILESCSc1ccc(NC2CCC(N)CC2)cc1
InChIInChI=1S/C13H20N2S/c1-16-13-8-6-12(7-9-13)15-11-4-2-10(14)3-5-11/h6-11,15H,2-5,14H2,1H3
InChIKeyGYSPOUYSEHFQRF-UHFFFAOYSA-N
XLogP3.09
TPSA38.05 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 ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-N-(4-methylsulfanylphenyl)cyclohexane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methylsulfanylphenyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-(4-methylsulfanylphenyl)cyclohexane-1,4-diamine (CID 79736798) is 4-N-(4-methylsulfanylphenyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(4-methylsulfanylphenyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(4-methylsulfanylphenyl)cyclohexane-1,4-diamine is CSc1ccc(NC2CCC(N)CC2)cc1.
What is the InChIKey of 4-N-(4-methylsulfanylphenyl)cyclohexane-1,4-diamine?
The InChIKey is GYSPOUYSEHFQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-16-13-8-6-12(7-9-13)15-11-4-2-10(14)3-5-11/h6-11,15H,2-5,14H2,1H3.
What are the key properties of 4-N-(4-methylsulfanylphenyl)cyclohexane-1,4-diamine?
4-N-(4-methylsulfanylphenyl)cyclohexane-1,4-diamine has a molecular weight of 236.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methylsulfanylphenyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 79736798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).