2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethanethioamide

C15H12ClN3OS — CID 3061779

IUPAC2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethanethioamide
SMILESNC(=S)Cn1c(=O)n(-c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C15H12ClN3OS/c16-10-6-7-12-13(8-10)19(11-4-2-1-3-5-11)15(20)18(12)9-14(17)21/h1-8H,9H2,(H2,17,21)
InChIKeyYRQGILPKHMAUGY-UHFFFAOYSA-N
MW317.80 g/mol
LogP2.73
Rot. Bonds3

About 2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethanethioamide

2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethanethioamide (PubChem CID 3061779) has the molecular formula C15H12ClN3OS and a molecular weight of 317.80 g/mol. Its IUPAC name is 2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethanethioamide
PubChem CID3061779
Molecular FormulaC15H12ClN3OS
Molecular Weight317.80 g/mol
Exact Mass317.04
IUPAC Name2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethanethioamide
SMILESNC(=S)Cn1c(=O)n(-c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C15H12ClN3OS/c16-10-6-7-12-13(8-10)19(11-4-2-1-3-5-11)15(20)18(12)9-14(17)21/h1-8H,9H2,(H2,17,21)
InChIKeyYRQGILPKHMAUGY-UHFFFAOYSA-N
XLogP2.73
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethanethioamide?
The IUPAC name of 2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethanethioamide (CID 3061779) is 2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethanethioamide.
What is the SMILES notation for 2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethanethioamide?
The canonical SMILES for 2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethanethioamide is NC(=S)Cn1c(=O)n(-c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethanethioamide?
The InChIKey is YRQGILPKHMAUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3OS/c16-10-6-7-12-13(8-10)19(11-4-2-1-3-5-11)15(20)18(12)9-14(17)21/h1-8H,9H2,(H2,17,21).
What are the key properties of 2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethanethioamide?
2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethanethioamide has a molecular weight of 317.80 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethanethioamide is sourced from PubChem (CID 3061779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).