4-(4-thiophen-3-ylphenyl)sulfanylbenzene-1,2-diamine

C16H14N2S2 — CID 163265326

IUPAC4-(4-thiophen-3-ylphenyl)sulfanylbenzene-1,2-diamine
SMILESNc1ccc(Sc2ccc(-c3ccsc3)cc2)cc1N
InChIInChI=1S/C16H14N2S2/c17-15-6-5-14(9-16(15)18)20-13-3-1-11(2-4-13)12-7-8-19-10-12/h1-10H,17-18H2
InChIKeyVBLKPPWNKBEHBV-UHFFFAOYSA-N
MW298.44 g/mol
LogP4.73
Rot. Bonds3

About 4-(4-thiophen-3-ylphenyl)sulfanylbenzene-1,2-diamine

4-(4-thiophen-3-ylphenyl)sulfanylbenzene-1,2-diamine (PubChem CID 163265326) has the molecular formula C16H14N2S2 and a molecular weight of 298.44 g/mol. Its IUPAC name is 4-(4-thiophen-3-ylphenyl)sulfanylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-(4-thiophen-3-ylphenyl)sulfanylbenzene-1,2-diamine
PubChem CID163265326
Molecular FormulaC16H14N2S2
Molecular Weight298.44 g/mol
Exact Mass298.06
IUPAC Name4-(4-thiophen-3-ylphenyl)sulfanylbenzene-1,2-diamine
SMILESNc1ccc(Sc2ccc(-c3ccsc3)cc2)cc1N
InChIInChI=1S/C16H14N2S2/c17-15-6-5-14(9-16(15)18)20-13-3-1-11(2-4-13)12-7-8-19-10-12/h1-10H,17-18H2
InChIKeyVBLKPPWNKBEHBV-UHFFFAOYSA-N
XLogP4.73
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-thiophen-3-ylphenyl)sulfanylbenzene-1,2-diamine?
The IUPAC name of 4-(4-thiophen-3-ylphenyl)sulfanylbenzene-1,2-diamine (CID 163265326) is 4-(4-thiophen-3-ylphenyl)sulfanylbenzene-1,2-diamine.
What is the SMILES notation for 4-(4-thiophen-3-ylphenyl)sulfanylbenzene-1,2-diamine?
The canonical SMILES for 4-(4-thiophen-3-ylphenyl)sulfanylbenzene-1,2-diamine is Nc1ccc(Sc2ccc(-c3ccsc3)cc2)cc1N.
What is the InChIKey of 4-(4-thiophen-3-ylphenyl)sulfanylbenzene-1,2-diamine?
The InChIKey is VBLKPPWNKBEHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S2/c17-15-6-5-14(9-16(15)18)20-13-3-1-11(2-4-13)12-7-8-19-10-12/h1-10H,17-18H2.
What are the key properties of 4-(4-thiophen-3-ylphenyl)sulfanylbenzene-1,2-diamine?
4-(4-thiophen-3-ylphenyl)sulfanylbenzene-1,2-diamine has a molecular weight of 298.44 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-thiophen-3-ylphenyl)sulfanylbenzene-1,2-diamine is sourced from PubChem (CID 163265326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).