(NE,S)-2-methyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylidene]propane-2-sulfinamide

C14H16F3N3OS — CID 171534730

IUPAC(NE,S)-2-methyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylidene]propane-2-sulfinamide
SMILESCn1c(/C=N/[S@@](=O)C(C)(C)C)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H16F3N3OS/c1-13(2,3)22(21)18-8-12-19-10-7-9(14(15,16)17)5-6-11(10)20(12)4/h5-8H,1-4H3/b18-8+/t22-/m0/s1
InChIKeyKMCNRINPJIFQAO-TWHMRZPUSA-N
MW331.36 g/mol
LogP3.47
Rot. Bonds2

About (NE,S)-2-methyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylidene]propane-2-sulfinamide

(NE,S)-2-methyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylidene]propane-2-sulfinamide (PubChem CID 171534730) has the molecular formula C14H16F3N3OS and a molecular weight of 331.36 g/mol. Its IUPAC name is (NE,S)-2-methyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-2-methyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylidene]propane-2-sulfinamide
PubChem CID171534730
Molecular FormulaC14H16F3N3OS
Molecular Weight331.36 g/mol
Exact Mass331.10
IUPAC Name(NE,S)-2-methyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylidene]propane-2-sulfinamide
SMILESCn1c(/C=N/[S@@](=O)C(C)(C)C)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H16F3N3OS/c1-13(2,3)22(21)18-8-12-19-10-7-9(14(15,16)17)5-6-11(10)20(12)4/h5-8H,1-4H3/b18-8+/t22-/m0/s1
InChIKeyKMCNRINPJIFQAO-TWHMRZPUSA-N
XLogP3.47
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-5-(trifluoromethyl)benzimidazole-2-carbaldehyde;hydrate
CID 135741274
N-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 86615519
(NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 171666358
(S)-2-methyl-N-[[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]methylidene]propane-2-sulfinamide
CID 159448797
(R)-N-[[2-methoxy-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167530942
(R)-N-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167530770
(R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167531051
1-methyl-2-methylsulfanyl-5-(trifluoromethyl)benzimidazole
CID 134095240
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 46310390
(NE,R)-N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 90414196
(NE,R)-2-methyl-N-[(1-methylindazol-5-yl)methylidene]propane-2-sulfinamide
CID 146665059
2-(2-ethylsulfonylphenyl)-1-methyl-5-(trifluoromethyl)benzimidazole
CID 67984963

Frequently Asked Questions

What is the IUPAC name of (NE,S)-2-methyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylidene]propane-2-sulfinamide?
The IUPAC name of (NE,S)-2-methyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylidene]propane-2-sulfinamide (CID 171534730) is (NE,S)-2-methyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,S)-2-methyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,S)-2-methyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylidene]propane-2-sulfinamide is Cn1c(/C=N/[S@@](=O)C(C)(C)C)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of (NE,S)-2-methyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylidene]propane-2-sulfinamide?
The InChIKey is KMCNRINPJIFQAO-TWHMRZPUSA-N. The full InChI is InChI=1S/C14H16F3N3OS/c1-13(2,3)22(21)18-8-12-19-10-7-9(14(15,16)17)5-6-11(10)20(12)4/h5-8H,1-4H3/b18-8+/t22-/m0/s1.
What are the key properties of (NE,S)-2-methyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylidene]propane-2-sulfinamide?
(NE,S)-2-methyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylidene]propane-2-sulfinamide has a molecular weight of 331.36 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-2-methyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylidene]propane-2-sulfinamide is sourced from PubChem (CID 171534730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).