N-butyl-2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonamide

C11H15N3O2S2 — CID 2363797

IUPACN-butyl-2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C11H15N3O2S2/c1-2-3-6-12-18(15,16)8-4-5-9-10(7-8)14-11(17)13-9/h4-5,7,12H,2-3,6H2,1H3,(H2,13,14,17)
InChIKeyONPBRHPJHWMQGM-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.30
Rot. Bonds5

About N-butyl-2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonamide

N-butyl-2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonamide (PubChem CID 2363797) has the molecular formula C11H15N3O2S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is N-butyl-2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-butyl-2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonamide
PubChem CID2363797
Molecular FormulaC11H15N3O2S2
Molecular Weight285.39 g/mol
Exact Mass285.06
IUPAC NameN-butyl-2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C11H15N3O2S2/c1-2-3-6-12-18(15,16)8-4-5-9-10(7-8)14-11(17)13-9/h4-5,7,12H,2-3,6H2,1H3,(H2,13,14,17)
InChIKeyONPBRHPJHWMQGM-UHFFFAOYSA-N
XLogP2.30
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Mls003106479
CID 3370705
N-(3-methoxypropyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 16193893
2,3-Dihydro-2-oxo-1-propyl-1H-benzimidazole-5-sulfonamide
CID 28819101
1H-Benzimidazole-5-sulfonic acid, 2,3-dihydro-2-thioxo-, sodium salt (1:1)
CID 3745949
3-Amino-n-methyl-4-(methylamino)benzenesulfonamide
CID 274142
N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide
CID 971923
2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide
CID 719684
N-(2-methoxyethyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 3158005
N,N,1-triethyl-2-sulfanyl-1H-1,3-benzodiazole-5-sulfonamide
CID 3427299
1-butyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazole-2-thiol
CID 3527584
1-Cyclohexyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4831884
4-[3-(2-Dimethylamino-ethyl)-thioureido]-benzenesulfonamide
CID 11848185

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonamide?
The IUPAC name of N-butyl-2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonamide (CID 2363797) is N-butyl-2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-butyl-2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonamide?
The canonical SMILES for N-butyl-2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonamide is CCCCNS(=O)(=O)c1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of N-butyl-2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonamide?
The InChIKey is ONPBRHPJHWMQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S2/c1-2-3-6-12-18(15,16)8-4-5-9-10(7-8)14-11(17)13-9/h4-5,7,12H,2-3,6H2,1H3,(H2,13,14,17).
What are the key properties of N-butyl-2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonamide?
N-butyl-2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonamide has a molecular weight of 285.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 2363797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).