(6-but-2-enylsulfinyl-1H-benzimidazol-2-yl) carbamate

C12H13N3O3S — CID 70609822

IUPAC(6-but-2-enylsulfinyl-1H-benzimidazol-2-yl) carbamate
SMILESCC=CCS(=O)c1ccc2nc(OC(N)=O)[nH]c2c1
InChIInChI=1S/C12H13N3O3S/c1-2-3-6-19(17)8-4-5-9-10(7-8)15-12(14-9)18-11(13)16/h2-5,7H,6H2,1H3,(H2,13,16)(H,14,15)
InChIKeyHVQAOYSDHNGUGU-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.70
Rot. Bonds4

About (6-but-2-enylsulfinyl-1H-benzimidazol-2-yl) carbamate

(6-but-2-enylsulfinyl-1H-benzimidazol-2-yl) carbamate (PubChem CID 70609822) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is (6-but-2-enylsulfinyl-1H-benzimidazol-2-yl) carbamate.

Molecular Properties

Compound Name(6-but-2-enylsulfinyl-1H-benzimidazol-2-yl) carbamate
PubChem CID70609822
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name(6-but-2-enylsulfinyl-1H-benzimidazol-2-yl) carbamate
SMILESCC=CCS(=O)c1ccc2nc(OC(N)=O)[nH]c2c1
InChIInChI=1S/C12H13N3O3S/c1-2-3-6-19(17)8-4-5-9-10(7-8)15-12(14-9)18-11(13)16/h2-5,7H,6H2,1H3,(H2,13,16)(H,14,15)
InChIKeyHVQAOYSDHNGUGU-UHFFFAOYSA-N
XLogP1.70
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6-but-2-enylsulfinyl-1H-benzimidazol-2-yl) carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[2-chloro-2-(4-fluorophenyl)ethyl]-1H-benzimidazol-2-yl] carbamate
CID 67736285
[6-(1,2-dichloroethenyl)-1H-benzimidazol-2-yl] N-methylcarbamate
CID 54358908
[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
ethyl 2-chloro-3H-benzimidazole-5-carboxylate
CID 24799637
[amino-[2-[[6-[amino(azaniumylidene)methyl]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methylidene]azanium
CID 2386
1H-benzimidazol-2-yl N-aminocarbamate
CID 174816484
N-methyl-N-[6-(2-methylpropylsulfinyl)-1H-benzimidazol-2-yl]carbamate
CID 71432013
3-[(6-amino-1H-benzimidazol-2-yl)sulfinyl]-N-methylpropanamide
CID 62326631
1H-benzimidazol-2-yl butyl carbonate
CID 174919281
4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052609
ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride
CID 166000746

Frequently Asked Questions

What is the IUPAC name of (6-but-2-enylsulfinyl-1H-benzimidazol-2-yl) carbamate?
The IUPAC name of (6-but-2-enylsulfinyl-1H-benzimidazol-2-yl) carbamate (CID 70609822) is (6-but-2-enylsulfinyl-1H-benzimidazol-2-yl) carbamate.
What is the SMILES notation for (6-but-2-enylsulfinyl-1H-benzimidazol-2-yl) carbamate?
The canonical SMILES for (6-but-2-enylsulfinyl-1H-benzimidazol-2-yl) carbamate is CC=CCS(=O)c1ccc2nc(OC(N)=O)[nH]c2c1.
What is the InChIKey of (6-but-2-enylsulfinyl-1H-benzimidazol-2-yl) carbamate?
The InChIKey is HVQAOYSDHNGUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-2-3-6-19(17)8-4-5-9-10(7-8)15-12(14-9)18-11(13)16/h2-5,7H,6H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of (6-but-2-enylsulfinyl-1H-benzimidazol-2-yl) carbamate?
(6-but-2-enylsulfinyl-1H-benzimidazol-2-yl) carbamate has a molecular weight of 279.32 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-but-2-enylsulfinyl-1H-benzimidazol-2-yl) carbamate is sourced from PubChem (CID 70609822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).