[6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid

C13H15N3O2S — CID 21318020

IUPAC[6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
SMILESC/C=C/CCSc1ccc2nc(NC(=O)O)[nH]c2c1
InChIInChI=1S/C13H15N3O2S/c1-2-3-4-7-19-9-5-6-10-11(8-9)15-12(14-10)16-13(17)18/h2-3,5-6,8H,4,7H2,1H3,(H,17,18)(H2,14,15,16)/b3-2+
InChIKeyOGOKMOMNWXTQIW-NSCUHMNNSA-N
MW277.35 g/mol
LogP3.71
Rot. Bonds5

About [6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid

[6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 21318020) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is [6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
PubChem CID21318020
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name[6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
SMILESC/C=C/CCSc1ccc2nc(NC(=O)O)[nH]c2c1
InChIInChI=1S/C13H15N3O2S/c1-2-3-4-7-19-9-5-6-10-11(8-9)15-12(14-10)16-13(17)18/h2-3,5-6,8H,4,7H2,1H3,(H,17,18)(H2,14,15,16)/b3-2+
InChIKeyOGOKMOMNWXTQIW-NSCUHMNNSA-N
XLogP3.71
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid (CID 21318020) is [6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid is C/C=C/CCSc1ccc2nc(NC(=O)O)[nH]c2c1.
What is the InChIKey of [6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is OGOKMOMNWXTQIW-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-2-3-4-7-19-9-5-6-10-11(8-9)15-12(14-10)16-13(17)18/h2-3,5-6,8H,4,7H2,1H3,(H,17,18)(H2,14,15,16)/b3-2+.
What are the key properties of [6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid?
[6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 277.35 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 21318020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).