1-(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)ethanone

C11H12N2OS — CID 56658142

IUPAC1-(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)ethanone
SMILESCCn1c(=S)n(C(C)=O)c2ccccc21
InChIInChI=1S/C11H12N2OS/c1-3-12-9-6-4-5-7-10(9)13(8(2)14)11(12)15/h4-7H,3H2,1-2H3
InChIKeyAJRJUBYSOAOJIF-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.85
Rot. Bonds1

About 1-(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)ethanone

1-(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)ethanone (PubChem CID 56658142) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 1-(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)ethanone
PubChem CID56658142
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name1-(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)ethanone
SMILESCCn1c(=S)n(C(C)=O)c2ccccc21
InChIInChI=1S/C11H12N2OS/c1-3-12-9-6-4-5-7-10(9)13(8(2)14)11(12)15/h4-7H,3H2,1-2H3
InChIKeyAJRJUBYSOAOJIF-UHFFFAOYSA-N
XLogP2.85
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Ebio
CID 82320
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
Phenylthiohydantoin
CID 700731
1-propyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 1527023
1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 231553
1,3-Dimethylbenzimidazoline-2-thione
CID 123191
1-Ethyl-1H-benzimidazole-2-thiol
CID 755555
1-(Propan-2-yl)-1,3-dihydro-2H-benzimidazol-2-one
CID 1653580
1,3-Dihydro-1-(1-methylvinyl)-2H-benzimidazol-2-one
CID 100278
3-[3-(2-carboxyethyl)-2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazol-1-yl]propanoic acid
CID 677363
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-thioxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl]propanoate
CID 2732314

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)ethanone?
The IUPAC name of 1-(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)ethanone (CID 56658142) is 1-(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)ethanone is CCn1c(=S)n(C(C)=O)c2ccccc21.
What is the InChIKey of 1-(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)ethanone?
The InChIKey is AJRJUBYSOAOJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-3-12-9-6-4-5-7-10(9)13(8(2)14)11(12)15/h4-7H,3H2,1-2H3.
What are the key properties of 1-(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)ethanone?
1-(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)ethanone has a molecular weight of 220.30 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)ethanone is sourced from PubChem (CID 56658142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).