3-ethenyl-2-(methylideneamino)benzenethiol

C9H9NS — CID 143161142

IUPAC3-ethenyl-2-(methylideneamino)benzenethiol
SMILESC=Cc1cccc(S)c1N=C
InChIInChI=1S/C9H9NS/c1-3-7-5-4-6-8(11)9(7)10-2/h3-6,11H,1-2H2
InChIKeyCTQUERCIRRRZQM-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.95
Rot. Bonds2

About 3-ethenyl-2-(methylideneamino)benzenethiol

3-ethenyl-2-(methylideneamino)benzenethiol (PubChem CID 143161142) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 3-ethenyl-2-(methylideneamino)benzenethiol.

Molecular Properties

Compound Name3-ethenyl-2-(methylideneamino)benzenethiol
PubChem CID143161142
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name3-ethenyl-2-(methylideneamino)benzenethiol
SMILESC=Cc1cccc(S)c1N=C
InChIInChI=1S/C9H9NS/c1-3-7-5-4-6-8(11)9(7)10-2/h3-6,11H,1-2H2
InChIKeyCTQUERCIRRRZQM-UHFFFAOYSA-N
XLogP2.95
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-ethenyl-2-(methylideneamino)benzenethiol?
The IUPAC name of 3-ethenyl-2-(methylideneamino)benzenethiol (CID 143161142) is 3-ethenyl-2-(methylideneamino)benzenethiol.
What is the SMILES notation for 3-ethenyl-2-(methylideneamino)benzenethiol?
The canonical SMILES for 3-ethenyl-2-(methylideneamino)benzenethiol is C=Cc1cccc(S)c1N=C.
What is the InChIKey of 3-ethenyl-2-(methylideneamino)benzenethiol?
The InChIKey is CTQUERCIRRRZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-3-7-5-4-6-8(11)9(7)10-2/h3-6,11H,1-2H2.
What are the key properties of 3-ethenyl-2-(methylideneamino)benzenethiol?
3-ethenyl-2-(methylideneamino)benzenethiol has a molecular weight of 163.24 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-(methylideneamino)benzenethiol is sourced from PubChem (CID 143161142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).