N-ethyl-6-nitro-N-phenyl-4-sulfanyl-2,5-bis(trifluoromethyl)benzimidazole-1-carboxamide

C18H12F6N4O3S — CID 54226388

IUPACN-ethyl-6-nitro-N-phenyl-4-sulfanyl-2,5-bis(trifluoromethyl)benzimidazole-1-carboxamide
SMILESCCN(C(=O)n1c(C(F)(F)F)nc2c(S)c(C(F)(F)F)c([N+](=O)[O-])cc21)c1ccccc1
InChIInChI=1S/C18H12F6N4O3S/c1-2-26(9-6-4-3-5-7-9)16(29)27-11-8-10(28(30)31)12(17(19,20)21)14(32)13(11)25-15(27)18(22,23)24/h3-8,32H,2H2,1H3
InChIKeyQGDLRNKHSARWRD-UHFFFAOYSA-N
MW478.37 g/mol
LogP5.77
Rot. Bonds3

About N-ethyl-6-nitro-N-phenyl-4-sulfanyl-2,5-bis(trifluoromethyl)benzimidazole-1-carboxamide

N-ethyl-6-nitro-N-phenyl-4-sulfanyl-2,5-bis(trifluoromethyl)benzimidazole-1-carboxamide (PubChem CID 54226388) has the molecular formula C18H12F6N4O3S and a molecular weight of 478.37 g/mol. Its IUPAC name is N-ethyl-6-nitro-N-phenyl-4-sulfanyl-2,5-bis(trifluoromethyl)benzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-6-nitro-N-phenyl-4-sulfanyl-2,5-bis(trifluoromethyl)benzimidazole-1-carboxamide
PubChem CID54226388
Molecular FormulaC18H12F6N4O3S
Molecular Weight478.37 g/mol
Exact Mass478.05
IUPAC NameN-ethyl-6-nitro-N-phenyl-4-sulfanyl-2,5-bis(trifluoromethyl)benzimidazole-1-carboxamide
SMILESCCN(C(=O)n1c(C(F)(F)F)nc2c(S)c(C(F)(F)F)c([N+](=O)[O-])cc21)c1ccccc1
InChIInChI=1S/C18H12F6N4O3S/c1-2-26(9-6-4-3-5-7-9)16(29)27-11-8-10(28(30)31)12(17(19,20)21)14(32)13(11)25-15(27)18(22,23)24/h3-8,32H,2H2,1H3
InChIKeyQGDLRNKHSARWRD-UHFFFAOYSA-N
XLogP5.77
TPSA81.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.37
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-nitro-N-phenyl-4-sulfanyl-2,5-bis(trifluoromethyl)benzimidazole-1-carboxamide?
The IUPAC name of N-ethyl-6-nitro-N-phenyl-4-sulfanyl-2,5-bis(trifluoromethyl)benzimidazole-1-carboxamide (CID 54226388) is N-ethyl-6-nitro-N-phenyl-4-sulfanyl-2,5-bis(trifluoromethyl)benzimidazole-1-carboxamide.
What is the SMILES notation for N-ethyl-6-nitro-N-phenyl-4-sulfanyl-2,5-bis(trifluoromethyl)benzimidazole-1-carboxamide?
The canonical SMILES for N-ethyl-6-nitro-N-phenyl-4-sulfanyl-2,5-bis(trifluoromethyl)benzimidazole-1-carboxamide is CCN(C(=O)n1c(C(F)(F)F)nc2c(S)c(C(F)(F)F)c([N+](=O)[O-])cc21)c1ccccc1.
What is the InChIKey of N-ethyl-6-nitro-N-phenyl-4-sulfanyl-2,5-bis(trifluoromethyl)benzimidazole-1-carboxamide?
The InChIKey is QGDLRNKHSARWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4O3S/c1-2-26(9-6-4-3-5-7-9)16(29)27-11-8-10(28(30)31)12(17(19,20)21)14(32)13(11)25-15(27)18(22,23)24/h3-8,32H,2H2,1H3.
What are the key properties of N-ethyl-6-nitro-N-phenyl-4-sulfanyl-2,5-bis(trifluoromethyl)benzimidazole-1-carboxamide?
N-ethyl-6-nitro-N-phenyl-4-sulfanyl-2,5-bis(trifluoromethyl)benzimidazole-1-carboxamide has a molecular weight of 478.37 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-nitro-N-phenyl-4-sulfanyl-2,5-bis(trifluoromethyl)benzimidazole-1-carboxamide is sourced from PubChem (CID 54226388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).