[6-[(E)-hept-4-enyl]sulfinyl-1H-benzimidazol-2-yl]carbamic acid

C15H19N3O3S — CID 21318008

IUPAC[6-[(E)-hept-4-enyl]sulfinyl-1H-benzimidazol-2-yl]carbamic acid
SMILESCC/C=C/CCCS(=O)c1ccc2nc(NC(=O)O)[nH]c2c1
InChIInChI=1S/C15H19N3O3S/c1-2-3-4-5-6-9-22(21)11-7-8-12-13(10-11)17-14(16-12)18-15(19)20/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,19,20)(H2,16,17,18)/b4-3+
InChIKeyLFTFSXZAICZMQR-ONEGZZNKSA-N
MW321.40 g/mol
LogP3.51
Rot. Bonds7

About [6-[(E)-hept-4-enyl]sulfinyl-1H-benzimidazol-2-yl]carbamic acid

[6-[(E)-hept-4-enyl]sulfinyl-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 21318008) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is [6-[(E)-hept-4-enyl]sulfinyl-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[(E)-hept-4-enyl]sulfinyl-1H-benzimidazol-2-yl]carbamic acid
PubChem CID21318008
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name[6-[(E)-hept-4-enyl]sulfinyl-1H-benzimidazol-2-yl]carbamic acid
SMILESCC/C=C/CCCS(=O)c1ccc2nc(NC(=O)O)[nH]c2c1
InChIInChI=1S/C15H19N3O3S/c1-2-3-4-5-6-9-22(21)11-7-8-12-13(10-11)17-14(16-12)18-15(19)20/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,19,20)(H2,16,17,18)/b4-3+
InChIKeyLFTFSXZAICZMQR-ONEGZZNKSA-N
XLogP3.51
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.51
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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Related Compounds

(6-hept-4-enylsulfinyl-1H-benzimidazol-2-yl)carbamic acid
CID 54031247
[6-(5-tert-butyl-2-methylphenyl)sulfinyl-1H-benzimidazol-2-yl]carbamic acid
CID 150743197
[6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 21318020
[6-[(E)-but-2-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 21328024
[6-[(Z)-prop-1-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 70609051
[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid
CID 122583322
[6-[(2-hydroxyphenyl)methyl]-1H-benzimidazol-2-yl]carbamic acid
CID 67736355
(6-methyl-1H-benzimidazol-2-yl)thiourea
CID 6917301
(6-but-2-enylsulfinyl-1H-benzimidazol-2-yl) carbamate
CID 70609822
methyl N-(6-cyclopentylsulfinyl-1H-benzimidazol-2-yl)carbamate
CID 117065290
[6-[(4-fluorophenyl)-hydroxymethyl]-1H-benzimidazol-2-yl]carbamic acid
CID 19105251
[6-[(2-chlorophenyl)methyl]-1H-benzimidazol-2-yl]carbamic acid;hydrochloride
CID 67736317

Frequently Asked Questions

What is the IUPAC name of [6-[(E)-hept-4-enyl]sulfinyl-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [6-[(E)-hept-4-enyl]sulfinyl-1H-benzimidazol-2-yl]carbamic acid (CID 21318008) is [6-[(E)-hept-4-enyl]sulfinyl-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [6-[(E)-hept-4-enyl]sulfinyl-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [6-[(E)-hept-4-enyl]sulfinyl-1H-benzimidazol-2-yl]carbamic acid is CC/C=C/CCCS(=O)c1ccc2nc(NC(=O)O)[nH]c2c1.
What is the InChIKey of [6-[(E)-hept-4-enyl]sulfinyl-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is LFTFSXZAICZMQR-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-2-3-4-5-6-9-22(21)11-7-8-12-13(10-11)17-14(16-12)18-15(19)20/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,19,20)(H2,16,17,18)/b4-3+.
What are the key properties of [6-[(E)-hept-4-enyl]sulfinyl-1H-benzimidazol-2-yl]carbamic acid?
[6-[(E)-hept-4-enyl]sulfinyl-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 321.40 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(E)-hept-4-enyl]sulfinyl-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 21318008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).