1-(2-sulfanylidene-3H-benzimidazol-1-yl)butan-1-one

C11H12N2OS — CID 39846536

IUPAC1-(2-sulfanylidene-3H-benzimidazol-1-yl)butan-1-one
SMILESCCCC(=O)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C11H12N2OS/c1-2-5-10(14)13-9-7-4-3-6-8(9)12-11(13)15/h3-4,6-7H,2,5H2,1H3,(H,12,15)
InChIKeyQYPXDNSEQVXIAT-UHFFFAOYSA-N
MW220.30 g/mol
LogP3.14
Rot. Bonds2

About 1-(2-sulfanylidene-3H-benzimidazol-1-yl)butan-1-one

1-(2-sulfanylidene-3H-benzimidazol-1-yl)butan-1-one (PubChem CID 39846536) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 1-(2-sulfanylidene-3H-benzimidazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(2-sulfanylidene-3H-benzimidazol-1-yl)butan-1-one
PubChem CID39846536
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name1-(2-sulfanylidene-3H-benzimidazol-1-yl)butan-1-one
SMILESCCCC(=O)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C11H12N2OS/c1-2-5-10(14)13-9-7-4-3-6-8(9)12-11(13)15/h3-4,6-7H,2,5H2,1H3,(H,12,15)
InChIKeyQYPXDNSEQVXIAT-UHFFFAOYSA-N
XLogP3.14
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 53.14
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
5-(Acetoacetylamino)benzimidazolone
CID 117822
1-Ebio
CID 82320
2H-Benzimidazol-2-one, 1,3-dihydro-1-phenyl-
CID 84657
1-Methyl-1H-benzimidazole-2-thiol
CID 1522244
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)butan-1-one?
The IUPAC name of 1-(2-sulfanylidene-3H-benzimidazol-1-yl)butan-1-one (CID 39846536) is 1-(2-sulfanylidene-3H-benzimidazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(2-sulfanylidene-3H-benzimidazol-1-yl)butan-1-one?
The canonical SMILES for 1-(2-sulfanylidene-3H-benzimidazol-1-yl)butan-1-one is CCCC(=O)n1c(=S)[nH]c2ccccc21.
What is the InChIKey of 1-(2-sulfanylidene-3H-benzimidazol-1-yl)butan-1-one?
The InChIKey is QYPXDNSEQVXIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-2-5-10(14)13-9-7-4-3-6-8(9)12-11(13)15/h3-4,6-7H,2,5H2,1H3,(H,12,15).
What are the key properties of 1-(2-sulfanylidene-3H-benzimidazol-1-yl)butan-1-one?
1-(2-sulfanylidene-3H-benzimidazol-1-yl)butan-1-one has a molecular weight of 220.30 g/mol, XLogP of 3.14, 2 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)butan-1-one is sourced from PubChem (CID 39846536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).