1-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone

C9H8N2OS — CID 794582

IUPAC1-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone
SMILESCC(=O)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C9H8N2OS/c1-6(12)11-8-5-3-2-4-7(8)10-9(11)13/h2-5H,1H3,(H,10,13)
InChIKeyGNCIGVATRUZYHG-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.36
Rot. Bonds

About 1-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone

1-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone (PubChem CID 794582) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 1-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone
PubChem CID794582
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name1-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone
SMILESCC(=O)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C9H8N2OS/c1-6(12)11-8-5-3-2-4-7(8)10-9(11)13/h2-5H,1H3,(H,10,13)
InChIKeyGNCIGVATRUZYHG-UHFFFAOYSA-N
XLogP2.36
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Mercaptobenzimidazole
CID 707035
2-Hydroxy benzimidazole
CID 11985
1-Ebio
CID 82320
2H-Benzimidazol-2-one, 1,3-dihydro-1-phenyl-
CID 84657
1-Methyl-1H-benzimidazole-2-thiol
CID 1522244
1,3-dihydro-1-(1,2,3,6-tetrahydro-4-pyridinyl)-2H-benzimidazol-2-one
CID 75070
1-Phenyl-1H-benzimidazol-2-YL hydrosulfide
CID 720852
Phenylthiohydantoin
CID 700731
1-propyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 1527023
1-Ethyl-1H-benzimidazole-2-thiol
CID 755555
11-Ethyl-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
CID 2114010
1-(Propan-2-yl)-1,3-dihydro-2H-benzimidazol-2-one
CID 1653580

Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone?
The IUPAC name of 1-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone (CID 794582) is 1-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone?
The canonical SMILES for 1-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone is CC(=O)n1c(=S)[nH]c2ccccc21.
What is the InChIKey of 1-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone?
The InChIKey is GNCIGVATRUZYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c1-6(12)11-8-5-3-2-4-7(8)10-9(11)13/h2-5H,1H3,(H,10,13).
What are the key properties of 1-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone?
1-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone has a molecular weight of 192.24 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone is sourced from PubChem (CID 794582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).