5-phenyl-3-(phenyliminomethyl)thiophene-2-thiol

C17H13NS2 — CID 3618245

IUPAC5-phenyl-3-(phenyliminomethyl)thiophene-2-thiol
SMILESSc1sc(-c2ccccc2)cc1/C=N/c1ccccc1
InChIInChI=1S/C17H13NS2/c19-17-14(12-18-15-9-5-2-6-10-15)11-16(20-17)13-7-3-1-4-8-13/h1-12,19H/b18-12+
InChIKeyINDJFTMRPWNEOB-LDADJPATSA-N
MW295.43 g/mol
LogP5.45
Rot. Bonds3

About 5-phenyl-3-(phenyliminomethyl)thiophene-2-thiol

5-phenyl-3-(phenyliminomethyl)thiophene-2-thiol (PubChem CID 3618245) has the molecular formula C17H13NS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 5-phenyl-3-(phenyliminomethyl)thiophene-2-thiol.

Molecular Properties

Compound Name5-phenyl-3-(phenyliminomethyl)thiophene-2-thiol
PubChem CID3618245
Molecular FormulaC17H13NS2
Molecular Weight295.43 g/mol
Exact Mass295.05
IUPAC Name5-phenyl-3-(phenyliminomethyl)thiophene-2-thiol
SMILESSc1sc(-c2ccccc2)cc1/C=N/c1ccccc1
InChIInChI=1S/C17H13NS2/c19-17-14(12-18-15-9-5-2-6-10-15)11-16(20-17)13-7-3-1-4-8-13/h1-12,19H/b18-12+
InChIKeyINDJFTMRPWNEOB-LDADJPATSA-N
XLogP5.45
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.43
LogP ≤ 55.45
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 5-phenyl-3-(phenyliminomethyl)thiophene-2-thiol?
The IUPAC name of 5-phenyl-3-(phenyliminomethyl)thiophene-2-thiol (CID 3618245) is 5-phenyl-3-(phenyliminomethyl)thiophene-2-thiol.
What is the SMILES notation for 5-phenyl-3-(phenyliminomethyl)thiophene-2-thiol?
The canonical SMILES for 5-phenyl-3-(phenyliminomethyl)thiophene-2-thiol is Sc1sc(-c2ccccc2)cc1/C=N/c1ccccc1.
What is the InChIKey of 5-phenyl-3-(phenyliminomethyl)thiophene-2-thiol?
The InChIKey is INDJFTMRPWNEOB-LDADJPATSA-N. The full InChI is InChI=1S/C17H13NS2/c19-17-14(12-18-15-9-5-2-6-10-15)11-16(20-17)13-7-3-1-4-8-13/h1-12,19H/b18-12+.
What are the key properties of 5-phenyl-3-(phenyliminomethyl)thiophene-2-thiol?
5-phenyl-3-(phenyliminomethyl)thiophene-2-thiol has a molecular weight of 295.43 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-(phenyliminomethyl)thiophene-2-thiol is sourced from PubChem (CID 3618245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).