4-phenylsulfanylbenzene-1,3-diamine

C12H12N2S — CID 14765114

IUPAC4-phenylsulfanylbenzene-1,3-diamine
SMILESNc1ccc(Sc2ccccc2)c(N)c1
InChIInChI=1S/C12H12N2S/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8H,13-14H2
InChIKeyKVJZXNIGNQSNKS-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.00
Rot. Bonds2

About 4-phenylsulfanylbenzene-1,3-diamine

4-phenylsulfanylbenzene-1,3-diamine (PubChem CID 14765114) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-phenylsulfanylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-phenylsulfanylbenzene-1,3-diamine
PubChem CID14765114
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name4-phenylsulfanylbenzene-1,3-diamine
SMILESNc1ccc(Sc2ccccc2)c(N)c1
InChIInChI=1S/C12H12N2S/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8H,13-14H2
InChIKeyKVJZXNIGNQSNKS-UHFFFAOYSA-N
XLogP3.00
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.00
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 4-phenylsulfanylbenzene-1,3-diamine?
The IUPAC name of 4-phenylsulfanylbenzene-1,3-diamine (CID 14765114) is 4-phenylsulfanylbenzene-1,3-diamine.
What is the SMILES notation for 4-phenylsulfanylbenzene-1,3-diamine?
The canonical SMILES for 4-phenylsulfanylbenzene-1,3-diamine is Nc1ccc(Sc2ccccc2)c(N)c1.
What is the InChIKey of 4-phenylsulfanylbenzene-1,3-diamine?
The InChIKey is KVJZXNIGNQSNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8H,13-14H2.
What are the key properties of 4-phenylsulfanylbenzene-1,3-diamine?
4-phenylsulfanylbenzene-1,3-diamine has a molecular weight of 216.31 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanylbenzene-1,3-diamine is sourced from PubChem (CID 14765114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).