N-(dibutyl-λ4-sulfanylidene)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide

C17H22F3N3OS — CID 58422638

IUPACN-(dibutyl-λ4-sulfanylidene)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
SMILESCCCCS(CCCC)=NC(=O)c1cccc2[nH]c(C(F)(F)F)nc12
InChIInChI=1S/C17H22F3N3OS/c1-3-5-10-25(11-6-4-2)23-15(24)12-8-7-9-13-14(12)22-16(21-13)17(18,19)20/h7-9H,3-6,10-11H2,1-2H3,(H,21,22)
InChIKeyVFQCTHJEBJZOQW-UHFFFAOYSA-N
MW373.44 g/mol
LogP5.12
Rot. Bonds7

About N-(dibutyl-λ4-sulfanylidene)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide

N-(dibutyl-λ4-sulfanylidene)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide (PubChem CID 58422638) has the molecular formula C17H22F3N3OS and a molecular weight of 373.44 g/mol. Its IUPAC name is N-(dibutyl-λ4-sulfanylidene)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(dibutyl-λ4-sulfanylidene)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
PubChem CID58422638
Molecular FormulaC17H22F3N3OS
Molecular Weight373.44 g/mol
Exact Mass373.14
IUPAC NameN-(dibutyl-λ4-sulfanylidene)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
SMILESCCCCS(CCCC)=NC(=O)c1cccc2[nH]c(C(F)(F)F)nc12
InChIInChI=1S/C17H22F3N3OS/c1-3-5-10-25(11-6-4-2)23-15(24)12-8-7-9-13-14(12)22-16(21-13)17(18,19)20/h7-9H,3-6,10-11H2,1-2H3,(H,21,22)
InChIKeyVFQCTHJEBJZOQW-UHFFFAOYSA-N
XLogP5.12
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(dibutyl-λ4-sulfanylidene)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-(dibutyl-λ4-sulfanylidene)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide (CID 58422638) is N-(dibutyl-λ4-sulfanylidene)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-(dibutyl-λ4-sulfanylidene)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-(dibutyl-λ4-sulfanylidene)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide is CCCCS(CCCC)=NC(=O)c1cccc2[nH]c(C(F)(F)F)nc12.
What is the InChIKey of N-(dibutyl-λ4-sulfanylidene)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide?
The InChIKey is VFQCTHJEBJZOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3OS/c1-3-5-10-25(11-6-4-2)23-15(24)12-8-7-9-13-14(12)22-16(21-13)17(18,19)20/h7-9H,3-6,10-11H2,1-2H3,(H,21,22).
What are the key properties of N-(dibutyl-λ4-sulfanylidene)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide?
N-(dibutyl-λ4-sulfanylidene)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide has a molecular weight of 373.44 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dibutyl-λ4-sulfanylidene)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 58422638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).