N-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide

C18H12F6N4O2S — CID 22908739

IUPACN-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide
SMILESCCN(C(=S)n1c(C(F)(F)F)nc2c([N+](=O)[O-])cc(C(F)(F)F)cc21)c1ccccc1
InChIInChI=1S/C18H12F6N4O2S/c1-2-26(11-6-4-3-5-7-11)16(31)27-12-8-10(17(19,20)21)9-13(28(29)30)14(12)25-15(27)18(22,23)24/h3-9H,2H2,1H3
InChIKeyQJZUBEMRFNCXJD-UHFFFAOYSA-N
MW462.38 g/mol
LogP5.64
Rot. Bonds3

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

N-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide (PubChem CID 22908739) has the molecular formula C18H12F6N4O2S and a molecular weight of 462.38 g/mol. Its IUPAC name is N-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide
PubChem CID22908739
Molecular FormulaC18H12F6N4O2S
Molecular Weight462.38 g/mol
Exact Mass462.06
IUPAC NameN-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide
SMILESCCN(C(=S)n1c(C(F)(F)F)nc2c([N+](=O)[O-])cc(C(F)(F)F)cc21)c1ccccc1
InChIInChI=1S/C18H12F6N4O2S/c1-2-26(11-6-4-3-5-7-11)16(31)27-12-8-10(17(19,20)21)9-13(28(29)30)14(12)25-15(27)18(22,23)24/h3-9H,2H2,1H3
InChIKeyQJZUBEMRFNCXJD-UHFFFAOYSA-N
XLogP5.64
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-6-nitro-N-phenyl-4-sulfanyl-2,5-bis(trifluoromethyl)benzimidazole-1-carboxamide
CID 54226388
but-2-ynyl 4-nitro-2,6-bis(trifluoromethyl)benzimidazole-1-carboxylate
CID 22763905
propan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate
CID 22908755
2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole
CID 22908770
[2-[chloro(difluoro)methyl]-4-nitro-6-(trifluoromethyl)benzimidazol-1-yl] phenyl carbonate
CID 22908740
methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate
CID 22908766
1-methoxy-4,6-dinitro-2-(trifluoromethyl)benzimidazole
CID 21428399
4-nitro-2-phenyl-6-(trifluoromethyl)-1H-benzimidazole
CID 10913822
2-butyl-8-nitro-6-(trifluoromethyl)quinoline
CID 151259813
N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 71355810
2,3-dimethyl-7-nitro-5-(trifluoromethyl)indazole
CID 166102309
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide?
The IUPAC name of N-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide (CID 22908739) is N-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide.
What is the SMILES notation for N-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide?
The canonical SMILES for N-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide is CCN(C(=S)n1c(C(F)(F)F)nc2c([N+](=O)[O-])cc(C(F)(F)F)cc21)c1ccccc1.
What is the InChIKey of N-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide?
The InChIKey is QJZUBEMRFNCXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4O2S/c1-2-26(11-6-4-3-5-7-11)16(31)27-12-8-10(17(19,20)21)9-13(28(29)30)14(12)25-15(27)18(22,23)24/h3-9H,2H2,1H3.
What are the key properties of N-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide?
N-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide has a molecular weight of 462.38 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-nitro-N-phenyl-2,6-bis(trifluoromethyl)benzimidazole-1-carbothioamide is sourced from PubChem (CID 22908739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).