N-[(5-bromofuran-2-yl)methyl]-6-fluoro-N-methyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C14H11BrFN3O2S — CID 78905310

IUPACN-[(5-bromofuran-2-yl)methyl]-6-fluoro-N-methyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCN(Cc1ccc(Br)o1)C(=O)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C14H11BrFN3O2S/c1-19(6-8-2-3-11(15)21-8)13(20)9-4-7(16)5-10-12(9)18-14(22)17-10/h2-5H,6H2,1H3,(H2,17,18,22)
InChIKeyOSBLQFGTLADKHE-UHFFFAOYSA-N
MW384.23 g/mol
LogP3.99
Rot. Bonds3

About N-[(5-bromofuran-2-yl)methyl]-6-fluoro-N-methyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

N-[(5-bromofuran-2-yl)methyl]-6-fluoro-N-methyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78905310) has the molecular formula C14H11BrFN3O2S and a molecular weight of 384.23 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-6-fluoro-N-methyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-6-fluoro-N-methyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID78905310
Molecular FormulaC14H11BrFN3O2S
Molecular Weight384.23 g/mol
Exact Mass382.97
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-6-fluoro-N-methyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCN(Cc1ccc(Br)o1)C(=O)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C14H11BrFN3O2S/c1-19(6-8-2-3-11(15)21-8)13(20)9-4-7(16)5-10-12(9)18-14(22)17-10/h2-5H,6H2,1H3,(H2,17,18,22)
InChIKeyOSBLQFGTLADKHE-UHFFFAOYSA-N
XLogP3.99
TPSA65.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-6-fluoro-N-methyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-6-fluoro-N-methyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 78905310) is N-[(5-bromofuran-2-yl)methyl]-6-fluoro-N-methyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-6-fluoro-N-methyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-6-fluoro-N-methyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is CN(Cc1ccc(Br)o1)C(=O)c1cc(F)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-6-fluoro-N-methyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is OSBLQFGTLADKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3O2S/c1-19(6-8-2-3-11(15)21-8)13(20)9-4-7(16)5-10-12(9)18-14(22)17-10/h2-5H,6H2,1H3,(H2,17,18,22).
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-6-fluoro-N-methyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
N-[(5-bromofuran-2-yl)methyl]-6-fluoro-N-methyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 384.23 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-6-fluoro-N-methyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78905310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).