3-(methyliminomethyl)-5-phenylthiophene-2-thiol

C12H11NS2 — CID 3378967

IUPAC3-(methyliminomethyl)-5-phenylthiophene-2-thiol
SMILESC/N=C/c1cc(-c2ccccc2)sc1S
InChIInChI=1S/C12H11NS2/c1-13-8-10-7-11(15-12(10)14)9-5-3-2-4-6-9/h2-8,14H,1H3/b13-8+
InChIKeyAVTNMKCPRIPPBW-MDWZMJQESA-N
MW233.36 g/mol
LogP3.75
Rot. Bonds2

About 3-(methyliminomethyl)-5-phenylthiophene-2-thiol

3-(methyliminomethyl)-5-phenylthiophene-2-thiol (PubChem CID 3378967) has the molecular formula C12H11NS2 and a molecular weight of 233.36 g/mol. Its IUPAC name is 3-(methyliminomethyl)-5-phenylthiophene-2-thiol.

Molecular Properties

Compound Name3-(methyliminomethyl)-5-phenylthiophene-2-thiol
PubChem CID3378967
Molecular FormulaC12H11NS2
Molecular Weight233.36 g/mol
Exact Mass233.03
IUPAC Name3-(methyliminomethyl)-5-phenylthiophene-2-thiol
SMILESC/N=C/c1cc(-c2ccccc2)sc1S
InChIInChI=1S/C12H11NS2/c1-13-8-10-7-11(15-12(10)14)9-5-3-2-4-6-9/h2-8,14H,1H3/b13-8+
InChIKeyAVTNMKCPRIPPBW-MDWZMJQESA-N
XLogP3.75
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(methyliminomethyl)-5-phenylthiophene-2-thiol?
The IUPAC name of 3-(methyliminomethyl)-5-phenylthiophene-2-thiol (CID 3378967) is 3-(methyliminomethyl)-5-phenylthiophene-2-thiol.
What is the SMILES notation for 3-(methyliminomethyl)-5-phenylthiophene-2-thiol?
The canonical SMILES for 3-(methyliminomethyl)-5-phenylthiophene-2-thiol is C/N=C/c1cc(-c2ccccc2)sc1S.
What is the InChIKey of 3-(methyliminomethyl)-5-phenylthiophene-2-thiol?
The InChIKey is AVTNMKCPRIPPBW-MDWZMJQESA-N. The full InChI is InChI=1S/C12H11NS2/c1-13-8-10-7-11(15-12(10)14)9-5-3-2-4-6-9/h2-8,14H,1H3/b13-8+.
What are the key properties of 3-(methyliminomethyl)-5-phenylthiophene-2-thiol?
3-(methyliminomethyl)-5-phenylthiophene-2-thiol has a molecular weight of 233.36 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methyliminomethyl)-5-phenylthiophene-2-thiol is sourced from PubChem (CID 3378967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).