(6-hept-4-enylsulfinyl-1H-benzimidazol-2-yl)carbamic acid

C15H19N3O3S — CID 54031247

IUPAC(6-hept-4-enylsulfinyl-1H-benzimidazol-2-yl)carbamic acid
SMILESCCC=CCCCS(=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)
InChIKeyLFTFSXZAICZMQR-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.51
Rot. Bonds7

About (6-hept-4-enylsulfinyl-1H-benzimidazol-2-yl)carbamic acid

(6-hept-4-enylsulfinyl-1H-benzimidazol-2-yl)carbamic acid (PubChem CID 54031247) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is (6-hept-4-enylsulfinyl-1H-benzimidazol-2-yl)carbamic acid.

Molecular Properties

Compound Name(6-hept-4-enylsulfinyl-1H-benzimidazol-2-yl)carbamic acid
PubChem CID54031247
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name(6-hept-4-enylsulfinyl-1H-benzimidazol-2-yl)carbamic acid
SMILESCCC=CCCCS(=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)
InChIKeyLFTFSXZAICZMQR-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of (6-hept-4-enylsulfinyl-1H-benzimidazol-2-yl)carbamic acid?
The IUPAC name of (6-hept-4-enylsulfinyl-1H-benzimidazol-2-yl)carbamic acid (CID 54031247) is (6-hept-4-enylsulfinyl-1H-benzimidazol-2-yl)carbamic acid.
What is the SMILES notation for (6-hept-4-enylsulfinyl-1H-benzimidazol-2-yl)carbamic acid?
The canonical SMILES for (6-hept-4-enylsulfinyl-1H-benzimidazol-2-yl)carbamic acid is CCC=CCCCS(=O)c1ccc2nc(NC(=O)O)[nH]c2c1.
What is the InChIKey of (6-hept-4-enylsulfinyl-1H-benzimidazol-2-yl)carbamic acid?
The InChIKey is LFTFSXZAICZMQR-UHFFFAOYSA-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).
What are the key properties of (6-hept-4-enylsulfinyl-1H-benzimidazol-2-yl)carbamic acid?
(6-hept-4-enylsulfinyl-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-hept-4-enylsulfinyl-1H-benzimidazol-2-yl)carbamic acid is sourced from PubChem (CID 54031247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).