N-[1-(1-benzofuran-2-yl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C18H14FN3O2S — CID 78904159

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCC(NC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12)c1cc2ccccc2o1
InChIInChI=1S/C18H14FN3O2S/c1-9(15-6-10-4-2-3-5-14(10)24-15)20-17(23)12-7-11(19)8-13-16(12)22-18(25)21-13/h2-9H,1H3,(H,20,23)(H2,21,22,25)
InChIKeyYVFVRQYIESCRAS-UHFFFAOYSA-N
MW355.39 g/mol
LogP4.60
Rot. Bonds3

About N-[1-(1-benzofuran-2-yl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

N-[1-(1-benzofuran-2-yl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78904159) has the molecular formula C18H14FN3O2S and a molecular weight of 355.39 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID78904159
Molecular FormulaC18H14FN3O2S
Molecular Weight355.39 g/mol
Exact Mass355.08
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCC(NC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12)c1cc2ccccc2o1
InChIInChI=1S/C18H14FN3O2S/c1-9(15-6-10-4-2-3-5-14(10)24-15)20-17(23)12-7-11(19)8-13-16(12)22-18(25)21-13/h2-9H,1H3,(H,20,23)(H2,21,22,25)
InChIKeyYVFVRQYIESCRAS-UHFFFAOYSA-N
XLogP4.60
TPSA73.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-fluorobenzamide
CID 9367947
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366962
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960
N-[1-(1-benzofuran-2-yl)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 43060113
N-[1-(1-benzofuran-2-yl)ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 46584396
N-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]-4-fluorobenzamide
CID 17414778
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]furan-2-carboxamide
CID 41095457
N-[1-(1-benzofuran-2-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 86807706
N-[1-(1-benzofuran-2-yl)ethyl]-3-bromo-1H-indole-2-carboxamide
CID 55728962
N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51266621
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 9194058
(E)-N-[1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 46612704

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 78904159) is N-[1-(1-benzofuran-2-yl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is CC(NC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12)c1cc2ccccc2o1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is YVFVRQYIESCRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2S/c1-9(15-6-10-4-2-3-5-14(10)24-15)20-17(23)12-7-11(19)8-13-16(12)22-18(25)21-13/h2-9H,1H3,(H,20,23)(H2,21,22,25).
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
N-[1-(1-benzofuran-2-yl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 355.39 g/mol, XLogP of 4.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78904159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).