N-(1H-benzimidazol-2-yl)-1,1-dioxothiolane-3-carboxamide

C12H13N3O3S — CID 18089285

IUPACN-(1H-benzimidazol-2-yl)-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1nc2ccccc2[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13N3O3S/c16-11(8-5-6-19(17,18)7-8)15-12-13-9-3-1-2-4-10(9)14-12/h1-4,8H,5-7H2,(H2,13,14,15,16)
InChIKeyOSZCRLHMURPQLF-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.94
Rot. Bonds2

About N-(1H-benzimidazol-2-yl)-1,1-dioxothiolane-3-carboxamide

N-(1H-benzimidazol-2-yl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 18089285) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-1,1-dioxothiolane-3-carboxamide
PubChem CID18089285
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC NameN-(1H-benzimidazol-2-yl)-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1nc2ccccc2[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13N3O3S/c16-11(8-5-6-19(17,18)7-8)15-12-13-9-3-1-2-4-10(9)14-12/h1-4,8H,5-7H2,(H2,13,14,15,16)
InChIKeyOSZCRLHMURPQLF-UHFFFAOYSA-N
XLogP0.94
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-benzimidazol-2-yl)-4-hydroxycyclohexane-1-carboxamide
CID 112528043
N-(1H-benzimidazol-2-yl)bicyclo[4.1.0]heptane-7-carboxamide
CID 79140104
cis-(1R,2S)-N-(1H-benzimidazol-2-yl)-2-phenylcyclopropane-1-carboxamide
CID 840089
(2S)-N-(1H-benzimidazol-2-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119261485
N-(1H-benzimidazol-2-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39348286
N-(1H-benzimidazol-2-yl)-2,3-dihydro-1H-indole-2-carboxamide
CID 76999436
N-(1H-benzimidazol-2-yl)-4-butylcyclohexane-1-carboxamide
CID 110493118
N-(1H-benzimidazol-2-yl)-1-methyl-2-oxopiperidine-4-carboxamide
CID 47154418
(1'S,5'R)-N-(1H-benzimidazol-2-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
CID 25438128
N-(1H-benzimidazol-2-yl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 47044809
N-(1H-benzimidazol-2-yl)-3-methyloxolane-2-carboxamide
CID 81448599
N-(1H-benzimidazol-2-yl)-1-(methylsulfamoyl)piperidine-4-carboxamide
CID 146124527

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-1,1-dioxothiolane-3-carboxamide (CID 18089285) is N-(1H-benzimidazol-2-yl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-1,1-dioxothiolane-3-carboxamide is O=C(Nc1nc2ccccc2[nH]1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is OSZCRLHMURPQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-11(8-5-6-19(17,18)7-8)15-12-13-9-3-1-2-4-10(9)14-12/h1-4,8H,5-7H2,(H2,13,14,15,16).
What are the key properties of N-(1H-benzimidazol-2-yl)-1,1-dioxothiolane-3-carboxamide?
N-(1H-benzimidazol-2-yl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 279.32 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 18089285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).