N,N,1-triethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide

C13H19N3O2S2 — CID 3427299

IUPACN,N,1-triethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)[nH]c(=S)n2CC
InChIInChI=1S/C13H19N3O2S2/c1-4-15(5-2)20(17,18)10-7-8-12-11(9-10)14-13(19)16(12)6-3/h7-9H,4-6H2,1-3H3,(H,14,19)
InChIKeyFBRKJRIPNIJZRZ-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.75
Rot. Bonds5

About N,N,1-triethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide

N,N,1-triethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide (PubChem CID 3427299) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is N,N,1-triethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N,1-triethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide
PubChem CID3427299
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC NameN,N,1-triethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)[nH]c(=S)n2CC
InChIInChI=1S/C13H19N3O2S2/c1-4-15(5-2)20(17,18)10-7-8-12-11(9-10)14-13(19)16(12)6-3/h7-9H,4-6H2,1-3H3,(H,14,19)
InChIKeyFBRKJRIPNIJZRZ-UHFFFAOYSA-N
XLogP2.75
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 805196
N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide
CID 971923
3-amino-4-(cyclopentylamino)-N-ethylbenzenesulfonamide
CID 121334950
1,3-Dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-one
CID 751863
N,N-dimethyl-N'-[4-(piperidinosulfonyl)phenyl]thiourea
CID 2731113
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
3-[3-(Dimethylsulfamoyl)phenyl]-1-phenyl-1-propan-2-ylthiourea
CID 3510249

Frequently Asked Questions

What is the IUPAC name of N,N,1-triethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide?
The IUPAC name of N,N,1-triethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide (CID 3427299) is N,N,1-triethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for N,N,1-triethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for N,N,1-triethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)[nH]c(=S)n2CC.
What is the InChIKey of N,N,1-triethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide?
The InChIKey is FBRKJRIPNIJZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-4-15(5-2)20(17,18)10-7-8-12-11(9-10)14-13(19)16(12)6-3/h7-9H,4-6H2,1-3H3,(H,14,19).
What are the key properties of N,N,1-triethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide?
N,N,1-triethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide has a molecular weight of 313.45 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1-triethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 3427299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).