[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl N,N-diethylcarbamodithioate

C17H26N4O2S3 — CID 8818959

IUPAC[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC
InChIInChI=1S/C17H26N4O2S3/c1-6-20(7-2)17(24)25-12-16-18-14-11-13(26(22,23)19(4)5)9-10-15(14)21(16)8-3/h9-11H,6-8,12H2,1-5H3
InChIKeyHMWPHSPIRYUWSL-UHFFFAOYSA-N
MW414.62 g/mol
LogP3.17
Rot. Bonds7

About [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl N,N-diethylcarbamodithioate

[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl N,N-diethylcarbamodithioate (PubChem CID 8818959) has the molecular formula C17H26N4O2S3 and a molecular weight of 414.62 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl N,N-diethylcarbamodithioate
PubChem CID8818959
Molecular FormulaC17H26N4O2S3
Molecular Weight414.62 g/mol
Exact Mass414.12
IUPAC Name[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC
InChIInChI=1S/C17H26N4O2S3/c1-6-20(7-2)17(24)25-12-16-18-14-11-13(26(22,23)19(4)5)9-10-15(14)21(16)8-3/h9-11H,6-8,12H2,1-5H3
InChIKeyHMWPHSPIRYUWSL-UHFFFAOYSA-N
XLogP3.17
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 51156099
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 4820977
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 55531803
1-ethyl-N,N-dimethyl-2-(quinolin-4-ylsulfanylmethyl)benzimidazole-5-sulfonamide
CID 56583559
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl cyclopentanecarboxylate
CID 8011839
1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide
CID 112812810
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-propylpropanamide
CID 24654503
N-butan-2-yl-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 75807833
1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
CID 4804937
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-amino-4-chlorobenzoate
CID 30018010
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate
CID 30000662

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl N,N-diethylcarbamodithioate?
The IUPAC name of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl N,N-diethylcarbamodithioate (CID 8818959) is [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl N,N-diethylcarbamodithioate.
What is the SMILES notation for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl N,N-diethylcarbamodithioate?
The canonical SMILES for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC.
What is the InChIKey of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl N,N-diethylcarbamodithioate?
The InChIKey is HMWPHSPIRYUWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S3/c1-6-20(7-2)17(24)25-12-16-18-14-11-13(26(22,23)19(4)5)9-10-15(14)21(16)8-3/h9-11H,6-8,12H2,1-5H3.
What are the key properties of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl N,N-diethylcarbamodithioate?
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl N,N-diethylcarbamodithioate has a molecular weight of 414.62 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 8818959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).