5-methyl-3-(4-methylphenyl)sulfanylbenzene-1,2-diamine

C14H16N2S — CID 142454166

IUPAC5-methyl-3-(4-methylphenyl)sulfanylbenzene-1,2-diamine
SMILESCc1ccc(Sc2cc(C)cc(N)c2N)cc1
InChIInChI=1S/C14H16N2S/c1-9-3-5-11(6-4-9)17-13-8-10(2)7-12(15)14(13)16/h3-8H,15-16H2,1-2H3
InChIKeyRRVMEBKWQGCQND-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.62
Rot. Bonds2

About 5-methyl-3-(4-methylphenyl)sulfanylbenzene-1,2-diamine

5-methyl-3-(4-methylphenyl)sulfanylbenzene-1,2-diamine (PubChem CID 142454166) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 5-methyl-3-(4-methylphenyl)sulfanylbenzene-1,2-diamine.

Molecular Properties

Compound Name5-methyl-3-(4-methylphenyl)sulfanylbenzene-1,2-diamine
PubChem CID142454166
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name5-methyl-3-(4-methylphenyl)sulfanylbenzene-1,2-diamine
SMILESCc1ccc(Sc2cc(C)cc(N)c2N)cc1
InChIInChI=1S/C14H16N2S/c1-9-3-5-11(6-4-9)17-13-8-10(2)7-12(15)14(13)16/h3-8H,15-16H2,1-2H3
InChIKeyRRVMEBKWQGCQND-UHFFFAOYSA-N
XLogP3.62
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4-methylphenyl)sulfanylbenzene-1,2-diamine?
The IUPAC name of 5-methyl-3-(4-methylphenyl)sulfanylbenzene-1,2-diamine (CID 142454166) is 5-methyl-3-(4-methylphenyl)sulfanylbenzene-1,2-diamine.
What is the SMILES notation for 5-methyl-3-(4-methylphenyl)sulfanylbenzene-1,2-diamine?
The canonical SMILES for 5-methyl-3-(4-methylphenyl)sulfanylbenzene-1,2-diamine is Cc1ccc(Sc2cc(C)cc(N)c2N)cc1.
What is the InChIKey of 5-methyl-3-(4-methylphenyl)sulfanylbenzene-1,2-diamine?
The InChIKey is RRVMEBKWQGCQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-9-3-5-11(6-4-9)17-13-8-10(2)7-12(15)14(13)16/h3-8H,15-16H2,1-2H3.
What are the key properties of 5-methyl-3-(4-methylphenyl)sulfanylbenzene-1,2-diamine?
5-methyl-3-(4-methylphenyl)sulfanylbenzene-1,2-diamine has a molecular weight of 244.36 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-methylphenyl)sulfanylbenzene-1,2-diamine is sourced from PubChem (CID 142454166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).