5-(4-methylphenyl)sulfanylbenzene-1,3-diamine

C13H14N2S — CID 139969677

IUPAC5-(4-methylphenyl)sulfanylbenzene-1,3-diamine
SMILESCc1ccc(Sc2cc(N)cc(N)c2)cc1
InChIInChI=1S/C13H14N2S/c1-9-2-4-12(5-3-9)16-13-7-10(14)6-11(15)8-13/h2-8H,14-15H2,1H3
InChIKeyPJOJFNJNMWZMHY-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.31
Rot. Bonds2

About 5-(4-methylphenyl)sulfanylbenzene-1,3-diamine

5-(4-methylphenyl)sulfanylbenzene-1,3-diamine (PubChem CID 139969677) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfanylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfanylbenzene-1,3-diamine
PubChem CID139969677
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name5-(4-methylphenyl)sulfanylbenzene-1,3-diamine
SMILESCc1ccc(Sc2cc(N)cc(N)c2)cc1
InChIInChI=1S/C13H14N2S/c1-9-2-4-12(5-3-9)16-13-7-10(14)6-11(15)8-13/h2-8H,14-15H2,1H3
InChIKeyPJOJFNJNMWZMHY-UHFFFAOYSA-N
XLogP3.31
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.31
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

3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
CID 134159182
ethane;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 123790982
3-methyl-5-phenylsulfanylaniline
CID 112648713
3,5-dichloro-4-(4-methylphenyl)sulfanylaniline
CID 70590828
3,5-bis[(4-methylphenyl)sulfanyl]benzenethiol
CID 15418230
3-methyl-5-(3-methylphenyl)sulfanylaniline
CID 112648769
1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfanylbenzene
CID 135192592
3-fluoro-5-(4-fluorophenyl)sulfanylaniline
CID 60876908
4-(4-aminophenyl)sulfanylaniline
CID 8765
1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 143856903
3-(4-tert-butylphenyl)sulfanyl-5-fluoroaniline
CID 63539046
5-methyl-3-(4-methylphenyl)sulfanylbenzene-1,2-diamine
CID 142454166

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfanylbenzene-1,3-diamine?
The IUPAC name of 5-(4-methylphenyl)sulfanylbenzene-1,3-diamine (CID 139969677) is 5-(4-methylphenyl)sulfanylbenzene-1,3-diamine.
What is the SMILES notation for 5-(4-methylphenyl)sulfanylbenzene-1,3-diamine?
The canonical SMILES for 5-(4-methylphenyl)sulfanylbenzene-1,3-diamine is Cc1ccc(Sc2cc(N)cc(N)c2)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfanylbenzene-1,3-diamine?
The InChIKey is PJOJFNJNMWZMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-9-2-4-12(5-3-9)16-13-7-10(14)6-11(15)8-13/h2-8H,14-15H2,1H3.
What are the key properties of 5-(4-methylphenyl)sulfanylbenzene-1,3-diamine?
5-(4-methylphenyl)sulfanylbenzene-1,3-diamine has a molecular weight of 230.34 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfanylbenzene-1,3-diamine is sourced from PubChem (CID 139969677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).