[6-[(E)-but-2-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid

C12H13N3O2S — CID 21328024

IUPAC[6-[(E)-but-2-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
SMILESC/C=C/CSc1ccc2nc(NC(=O)O)[nH]c2c1
InChIInChI=1S/C12H13N3O2S/c1-2-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17/h2-5,7H,6H2,1H3,(H,16,17)(H2,13,14,15)/b3-2+
InChIKeyHUVNYXZAOQIVEX-NSCUHMNNSA-N
MW263.32 g/mol
LogP3.32
Rot. Bonds4

About [6-[(E)-but-2-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid

[6-[(E)-but-2-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 21328024) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is [6-[(E)-but-2-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[(E)-but-2-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
PubChem CID21328024
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name[6-[(E)-but-2-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
SMILESC/C=C/CSc1ccc2nc(NC(=O)O)[nH]c2c1
InChIInChI=1S/C12H13N3O2S/c1-2-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17/h2-5,7H,6H2,1H3,(H,16,17)(H2,13,14,15)/b3-2+
InChIKeyHUVNYXZAOQIVEX-NSCUHMNNSA-N
XLogP3.32
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 21318020
[6-[(Z)-prop-1-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 70609051
N-(6-propylsulfanyl-1H-benzimidazol-2-yl)acetamide
CID 2729289
[6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 22022416
3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid
CID 116852883
[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid
CID 122583322
methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 23190345
[6-[(E)-hept-4-enyl]sulfinyl-1H-benzimidazol-2-yl]carbamic acid
CID 21318008
(6-hept-4-enylsulfinyl-1H-benzimidazol-2-yl)carbamic acid
CID 54031247
[6-[(4-fluorophenyl)-hydroxymethyl]-1H-benzimidazol-2-yl]carbamic acid
CID 19105251
2-amino-4-methylsulfanyl-N-(6-propylsulfanyl-1H-benzimidazol-2-yl)butanamide
CID 165389323
[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 142158458

Frequently Asked Questions

What is the IUPAC name of [6-[(E)-but-2-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [6-[(E)-but-2-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid (CID 21328024) is [6-[(E)-but-2-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [6-[(E)-but-2-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [6-[(E)-but-2-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid is C/C=C/CSc1ccc2nc(NC(=O)O)[nH]c2c1.
What is the InChIKey of [6-[(E)-but-2-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is HUVNYXZAOQIVEX-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17/h2-5,7H,6H2,1H3,(H,16,17)(H2,13,14,15)/b3-2+.
What are the key properties of [6-[(E)-but-2-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid?
[6-[(E)-but-2-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 263.32 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(E)-but-2-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 21328024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).