N-(1,3-benzodioxol-5-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C15H10FN3O3S — CID 78903901

IUPACN-(1,3-benzodioxol-5-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C15H10FN3O3S/c16-7-3-9(13-10(4-7)18-15(23)19-13)14(20)17-8-1-2-11-12(5-8)22-6-21-11/h1-5H,6H2,(H,17,20)(H2,18,19,23)
InChIKeyRARYLBOWFJDYEG-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.35
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

N-(1,3-benzodioxol-5-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78903901) has the molecular formula C15H10FN3O3S and a molecular weight of 331.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID78903901
Molecular FormulaC15H10FN3O3S
Molecular Weight331.33 g/mol
Exact Mass331.04
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C15H10FN3O3S/c16-7-3-9(13-10(4-7)18-15(23)19-13)14(20)17-8-1-2-11-12(5-8)22-6-21-11/h1-5H,6H2,(H,17,20)(H2,18,19,23)
InChIKeyRARYLBOWFJDYEG-UHFFFAOYSA-N
XLogP3.35
TPSA79.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78904017
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903769
N-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 66497687
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)benzamide
CID 30887113
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 167762954
N-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 2336815
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide
CID 30501354
N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide
CID 9191596
1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea
CID 10589488
N-(1,3-benzodioxol-5-yl)-6-(4-fluoroanilino)pyridazine-3-carboxamide
CID 109128499
N-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indole-2-carboxamide
CID 110863157
N-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110392752

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 78903901) is N-(1,3-benzodioxol-5-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1cc(F)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is RARYLBOWFJDYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O3S/c16-7-3-9(13-10(4-7)18-15(23)19-13)14(20)17-8-1-2-11-12(5-8)22-6-21-11/h1-5H,6H2,(H,17,20)(H2,18,19,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 331.33 g/mol, XLogP of 3.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78903901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).