6-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C17H14FN3O2S — CID 111696420

IUPAC6-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(NC1c2ccccc2CC1O)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C17H14FN3O2S/c18-9-6-11(14-12(7-9)19-17(24)21-14)16(23)20-15-10-4-2-1-3-8(10)5-13(15)22/h1-4,6-7,13,15,22H,5H2,(H,20,23)(H2,19,21,24)
InChIKeyFPSZKRFIYSYYFI-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.75
Rot. Bonds2

About 6-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

6-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 111696420) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is 6-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID111696420
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Name6-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(NC1c2ccccc2CC1O)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C17H14FN3O2S/c18-9-6-11(14-12(7-9)19-17(24)21-14)16(23)20-15-10-4-2-1-3-8(10)5-13(15)22/h1-4,6-7,13,15,22H,5H2,(H,20,23)(H2,19,21,24)
InChIKeyFPSZKRFIYSYYFI-UHFFFAOYSA-N
XLogP2.75
TPSA80.91 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-fluoro-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103816845
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CID 62660008
2-fluoro-4-hydroxy-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 107677059
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxo-1H-quinoline-4-carboxamide
CID 72927897
4-amino-2-fluoro-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 107211343
2-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methylbenzamide
CID 80711787
2,6-difluoro-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103816872
2-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-(trifluoromethyl)benzamide
CID 111970090
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903546
2,4-dibromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103883197
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 103816808
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 102738989

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of 6-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 111696420) is 6-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for 6-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for 6-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is O=C(NC1c2ccccc2CC1O)c1cc(F)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of 6-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is FPSZKRFIYSYYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c18-9-6-11(14-12(7-9)19-17(24)21-14)16(23)20-15-10-4-2-1-3-8(10)5-13(15)22/h1-4,6-7,13,15,22H,5H2,(H,20,23)(H2,19,21,24).
What are the key properties of 6-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
6-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 343.38 g/mol, XLogP of 2.75, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 111696420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).