5-amino-2-[(E)-2-[4-(methylamino)-2-sulfanylphenyl]ethenyl]benzenethiol

C15H16N2S2 — CID 143879273

IUPAC5-amino-2-[(E)-2-[4-(methylamino)-2-sulfanylphenyl]ethenyl]benzenethiol
SMILESCNc1ccc(/C=C/c2ccc(N)cc2S)c(S)c1
InChIInChI=1S/C15H16N2S2/c1-17-13-7-5-11(15(19)9-13)3-2-10-4-6-12(16)8-14(10)18/h2-9,17-19H,16H2,1H3/b3-2+
InChIKeyLIKWFDMBQOJJRK-NSCUHMNNSA-N
MW288.44 g/mol
LogP4.06
Rot. Bonds3

About 5-amino-2-[(E)-2-[4-(methylamino)-2-sulfanylphenyl]ethenyl]benzenethiol

5-amino-2-[(E)-2-[4-(methylamino)-2-sulfanylphenyl]ethenyl]benzenethiol (PubChem CID 143879273) has the molecular formula C15H16N2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 5-amino-2-[(E)-2-[4-(methylamino)-2-sulfanylphenyl]ethenyl]benzenethiol.

Molecular Properties

Compound Name5-amino-2-[(E)-2-[4-(methylamino)-2-sulfanylphenyl]ethenyl]benzenethiol
PubChem CID143879273
Molecular FormulaC15H16N2S2
Molecular Weight288.44 g/mol
Exact Mass288.08
IUPAC Name5-amino-2-[(E)-2-[4-(methylamino)-2-sulfanylphenyl]ethenyl]benzenethiol
SMILESCNc1ccc(/C=C/c2ccc(N)cc2S)c(S)c1
InChIInChI=1S/C15H16N2S2/c1-17-13-7-5-11(15(19)9-13)3-2-10-4-6-12(16)8-14(10)18/h2-9,17-19H,16H2,1H3/b3-2+
InChIKeyLIKWFDMBQOJJRK-NSCUHMNNSA-N
XLogP4.06
TPSA38.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(E)-2-[4-(methylamino)-2-sulfanylphenyl]ethenyl]benzenethiol?
The IUPAC name of 5-amino-2-[(E)-2-[4-(methylamino)-2-sulfanylphenyl]ethenyl]benzenethiol (CID 143879273) is 5-amino-2-[(E)-2-[4-(methylamino)-2-sulfanylphenyl]ethenyl]benzenethiol.
What is the SMILES notation for 5-amino-2-[(E)-2-[4-(methylamino)-2-sulfanylphenyl]ethenyl]benzenethiol?
The canonical SMILES for 5-amino-2-[(E)-2-[4-(methylamino)-2-sulfanylphenyl]ethenyl]benzenethiol is CNc1ccc(/C=C/c2ccc(N)cc2S)c(S)c1.
What is the InChIKey of 5-amino-2-[(E)-2-[4-(methylamino)-2-sulfanylphenyl]ethenyl]benzenethiol?
The InChIKey is LIKWFDMBQOJJRK-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H16N2S2/c1-17-13-7-5-11(15(19)9-13)3-2-10-4-6-12(16)8-14(10)18/h2-9,17-19H,16H2,1H3/b3-2+.
What are the key properties of 5-amino-2-[(E)-2-[4-(methylamino)-2-sulfanylphenyl]ethenyl]benzenethiol?
5-amino-2-[(E)-2-[4-(methylamino)-2-sulfanylphenyl]ethenyl]benzenethiol has a molecular weight of 288.44 g/mol, XLogP of 4.06, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(E)-2-[4-(methylamino)-2-sulfanylphenyl]ethenyl]benzenethiol is sourced from PubChem (CID 143879273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).