4-[(E)-1-amino-2-(methylamino)ethenyl]benzenethiol

C9H12N2S — CID 130323898

IUPAC4-[(E)-1-amino-2-(methylamino)ethenyl]benzenethiol
SMILESCN/C=C(/N)c1ccc(S)cc1
InChIInChI=1S/C9H12N2S/c1-11-6-9(10)7-2-4-8(12)5-3-7/h2-6,11-12H,10H2,1H3/b9-6+
InChIKeyMXSLKWUDJSQUEE-RMKNXTFCSA-N
MW180.28 g/mol
LogP1.45
Rot. Bonds2

About 4-[(E)-1-amino-2-(methylamino)ethenyl]benzenethiol

4-[(E)-1-amino-2-(methylamino)ethenyl]benzenethiol (PubChem CID 130323898) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 4-[(E)-1-amino-2-(methylamino)ethenyl]benzenethiol.

Molecular Properties

Compound Name4-[(E)-1-amino-2-(methylamino)ethenyl]benzenethiol
PubChem CID130323898
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name4-[(E)-1-amino-2-(methylamino)ethenyl]benzenethiol
SMILESCN/C=C(/N)c1ccc(S)cc1
InChIInChI=1S/C9H12N2S/c1-11-6-9(10)7-2-4-8(12)5-3-7/h2-6,11-12H,10H2,1H3/b9-6+
InChIKeyMXSLKWUDJSQUEE-RMKNXTFCSA-N
XLogP1.45
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-amino-2-(methylamino)ethenyl]benzenethiol?
The IUPAC name of 4-[(E)-1-amino-2-(methylamino)ethenyl]benzenethiol (CID 130323898) is 4-[(E)-1-amino-2-(methylamino)ethenyl]benzenethiol.
What is the SMILES notation for 4-[(E)-1-amino-2-(methylamino)ethenyl]benzenethiol?
The canonical SMILES for 4-[(E)-1-amino-2-(methylamino)ethenyl]benzenethiol is CN/C=C(/N)c1ccc(S)cc1.
What is the InChIKey of 4-[(E)-1-amino-2-(methylamino)ethenyl]benzenethiol?
The InChIKey is MXSLKWUDJSQUEE-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H12N2S/c1-11-6-9(10)7-2-4-8(12)5-3-7/h2-6,11-12H,10H2,1H3/b9-6+.
What are the key properties of 4-[(E)-1-amino-2-(methylamino)ethenyl]benzenethiol?
4-[(E)-1-amino-2-(methylamino)ethenyl]benzenethiol has a molecular weight of 180.28 g/mol, XLogP of 1.45, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-amino-2-(methylamino)ethenyl]benzenethiol is sourced from PubChem (CID 130323898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).