5-phenyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione

C14H12N2S2 — CID 15671177

IUPAC5-phenyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]c(-c2ccccc2)cn1Cc1cccs1
InChIInChI=1S/C14H12N2S2/c17-14-15-13(11-5-2-1-3-6-11)10-16(14)9-12-7-4-8-18-12/h1-8,10H,9H2,(H,15,17)
InChIKeyLMDZXOKDTSXIDC-UHFFFAOYSA-N
MW272.40 g/mol
LogP4.32
Rot. Bonds3

About 5-phenyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione

5-phenyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione (PubChem CID 15671177) has the molecular formula C14H12N2S2 and a molecular weight of 272.40 g/mol. Its IUPAC name is 5-phenyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-phenyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione
PubChem CID15671177
Molecular FormulaC14H12N2S2
Molecular Weight272.40 g/mol
Exact Mass272.04
IUPAC Name5-phenyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]c(-c2ccccc2)cn1Cc1cccs1
InChIInChI=1S/C14H12N2S2/c17-14-15-13(11-5-2-1-3-6-11)10-16(14)9-12-7-4-8-18-12/h1-8,10H,9H2,(H,15,17)
InChIKeyLMDZXOKDTSXIDC-UHFFFAOYSA-N
XLogP4.32
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 5-phenyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione (CID 15671177) is 5-phenyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-phenyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 5-phenyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione is S=c1[nH]c(-c2ccccc2)cn1Cc1cccs1.
What is the InChIKey of 5-phenyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is LMDZXOKDTSXIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S2/c17-14-15-13(11-5-2-1-3-6-11)10-16(14)9-12-7-4-8-18-12/h1-8,10H,9H2,(H,15,17).
What are the key properties of 5-phenyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione?
5-phenyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 272.40 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 15671177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).