2-[3-(2-sulfanylphenyl)iminobutan-2-ylideneamino]benzenethiol

C16H16N2S2 — CID 136698371

IUPAC2-[3-(2-sulfanylphenyl)iminobutan-2-ylideneamino]benzenethiol
SMILESCC(=N\c1ccccc1S)/C(C)=N/c1ccccc1S
InChIInChI=1S/C16H16N2S2/c1-11(17-13-7-3-5-9-15(13)19)12(2)18-14-8-4-6-10-16(14)20/h3-10,19-20H,1-2H3/b17-11+,18-12+
InChIKeyKVDCQRNJZZZRCG-JYFOCSDGSA-N
MW300.45 g/mol
LogP5.15
Rot. Bonds3

About 2-[3-(2-sulfanylphenyl)iminobutan-2-ylideneamino]benzenethiol

2-[3-(2-sulfanylphenyl)iminobutan-2-ylideneamino]benzenethiol (PubChem CID 136698371) has the molecular formula C16H16N2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-[3-(2-sulfanylphenyl)iminobutan-2-ylideneamino]benzenethiol.

Molecular Properties

Compound Name2-[3-(2-sulfanylphenyl)iminobutan-2-ylideneamino]benzenethiol
PubChem CID136698371
Molecular FormulaC16H16N2S2
Molecular Weight300.45 g/mol
Exact Mass300.08
IUPAC Name2-[3-(2-sulfanylphenyl)iminobutan-2-ylideneamino]benzenethiol
SMILESCC(=N\c1ccccc1S)/C(C)=N/c1ccccc1S
InChIInChI=1S/C16H16N2S2/c1-11(17-13-7-3-5-9-15(13)19)12(2)18-14-8-4-6-10-16(14)20/h3-10,19-20H,1-2H3/b17-11+,18-12+
InChIKeyKVDCQRNJZZZRCG-JYFOCSDGSA-N
XLogP5.15
TPSA24.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.45
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-sulfanylphenyl)iminobutan-2-ylideneamino]benzenethiol?
The IUPAC name of 2-[3-(2-sulfanylphenyl)iminobutan-2-ylideneamino]benzenethiol (CID 136698371) is 2-[3-(2-sulfanylphenyl)iminobutan-2-ylideneamino]benzenethiol.
What is the SMILES notation for 2-[3-(2-sulfanylphenyl)iminobutan-2-ylideneamino]benzenethiol?
The canonical SMILES for 2-[3-(2-sulfanylphenyl)iminobutan-2-ylideneamino]benzenethiol is CC(=N\c1ccccc1S)/C(C)=N/c1ccccc1S.
What is the InChIKey of 2-[3-(2-sulfanylphenyl)iminobutan-2-ylideneamino]benzenethiol?
The InChIKey is KVDCQRNJZZZRCG-JYFOCSDGSA-N. The full InChI is InChI=1S/C16H16N2S2/c1-11(17-13-7-3-5-9-15(13)19)12(2)18-14-8-4-6-10-16(14)20/h3-10,19-20H,1-2H3/b17-11+,18-12+.
What are the key properties of 2-[3-(2-sulfanylphenyl)iminobutan-2-ylideneamino]benzenethiol?
2-[3-(2-sulfanylphenyl)iminobutan-2-ylideneamino]benzenethiol has a molecular weight of 300.45 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-sulfanylphenyl)iminobutan-2-ylideneamino]benzenethiol is sourced from PubChem (CID 136698371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).