N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C15H8ClF4N3OS — CID 78903769

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C15H8ClF4N3OS/c16-10-2-1-7(5-9(10)15(18,19)20)21-13(24)8-3-6(17)4-11-12(8)23-14(25)22-11/h1-5H,(H,21,24)(H2,22,23,25)
InChIKeyXEXVQHLTRMVDPP-UHFFFAOYSA-N
MW389.76 g/mol
LogP5.29
Rot. Bonds2

About N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78903769) has the molecular formula C15H8ClF4N3OS and a molecular weight of 389.76 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID78903769
Molecular FormulaC15H8ClF4N3OS
Molecular Weight389.76 g/mol
Exact Mass389.00
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C15H8ClF4N3OS/c16-10-2-1-7(5-9(10)15(18,19)20)21-13(24)8-3-6(17)4-11-12(8)23-14(25)22-11/h1-5H,(H,21,24)(H2,22,23,25)
InChIKeyXEXVQHLTRMVDPP-UHFFFAOYSA-N
XLogP5.29
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.76
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903901
N-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-2-oxo-1H-quinoline-3-carboxamide
CID 110427041
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 17168217
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-difluorobenzamide
CID 2084506
2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluorobenzamide
CID 110452028
5-(benzenesulfonamido)-2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
CID 28634197
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(cyclopentylamino)pyridine-2-carboxamide
CID 109182511
6-fluoro-N-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903906
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-iodobenzamide
CID 1221652
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4,6-trimethylpyrimidine-5-carboxamide
CID 110863765
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 103751854

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 78903769) is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(F)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is XEXVQHLTRMVDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF4N3OS/c16-10-2-1-7(5-9(10)15(18,19)20)21-13(24)8-3-6(17)4-11-12(8)23-14(25)22-11/h1-5H,(H,21,24)(H2,22,23,25).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 389.76 g/mol, XLogP of 5.29, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78903769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).