S-(1-propan-2-ylbenzimidazol-2-yl) cyanomethanethioate

C12H11N3OS — CID 91421783

IUPACS-(1-propan-2-ylbenzimidazol-2-yl) cyanomethanethioate
SMILESCC(C)n1c(SC(=O)C#N)nc2ccccc21
InChIInChI=1S/C12H11N3OS/c1-8(2)15-10-6-4-3-5-9(10)14-12(15)17-11(16)7-13/h3-6,8H,1-2H3
InChIKeyKAMAHHHTDAVEMB-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.76
Rot. Bonds2

About S-(1-propan-2-ylbenzimidazol-2-yl) cyanomethanethioate

S-(1-propan-2-ylbenzimidazol-2-yl) cyanomethanethioate (PubChem CID 91421783) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is S-(1-propan-2-ylbenzimidazol-2-yl) cyanomethanethioate.

Molecular Properties

Compound NameS-(1-propan-2-ylbenzimidazol-2-yl) cyanomethanethioate
PubChem CID91421783
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC NameS-(1-propan-2-ylbenzimidazol-2-yl) cyanomethanethioate
SMILESCC(C)n1c(SC(=O)C#N)nc2ccccc21
InChIInChI=1S/C12H11N3OS/c1-8(2)15-10-6-4-3-5-9(10)14-12(15)17-11(16)7-13/h3-6,8H,1-2H3
InChIKeyKAMAHHHTDAVEMB-UHFFFAOYSA-N
XLogP2.76
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one
CID 20770417
2-(1-propan-2-ylbenzimidazol-2-yl)acetonitrile
CID 55247145
2-fluoro-1-propan-2-ylbenzimidazole
CID 141105255
N-[(2S)-4-phenylbutan-2-yl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide
CID 25412067
1-[2,4-di(propan-2-yl)phenyl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-1-one
CID 4574527
2,3-dimethyl-4-oxo-4-(propan-2-ylamino)-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanylbutanoic acid
CID 70411099
ethyl 5-amino-4-cyano-3-[(1-propan-2-ylbenzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 22108979
N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide
CID 751074
2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104828968
4-(1-propan-2-ylbenzimidazol-2-yl)benzoic acid
CID 4915596
2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole
CID 10827803
2-[(1-propan-2-ylbenzimidazol-2-yl)methoxy]acetic acid
CID 61329129

Frequently Asked Questions

What is the IUPAC name of S-(1-propan-2-ylbenzimidazol-2-yl) cyanomethanethioate?
The IUPAC name of S-(1-propan-2-ylbenzimidazol-2-yl) cyanomethanethioate (CID 91421783) is S-(1-propan-2-ylbenzimidazol-2-yl) cyanomethanethioate.
What is the SMILES notation for S-(1-propan-2-ylbenzimidazol-2-yl) cyanomethanethioate?
The canonical SMILES for S-(1-propan-2-ylbenzimidazol-2-yl) cyanomethanethioate is CC(C)n1c(SC(=O)C#N)nc2ccccc21.
What is the InChIKey of S-(1-propan-2-ylbenzimidazol-2-yl) cyanomethanethioate?
The InChIKey is KAMAHHHTDAVEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-8(2)15-10-6-4-3-5-9(10)14-12(15)17-11(16)7-13/h3-6,8H,1-2H3.
What are the key properties of S-(1-propan-2-ylbenzimidazol-2-yl) cyanomethanethioate?
S-(1-propan-2-ylbenzimidazol-2-yl) cyanomethanethioate has a molecular weight of 245.31 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-propan-2-ylbenzimidazol-2-yl) cyanomethanethioate is sourced from PubChem (CID 91421783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).