4-[(2-sulfanylidene-1H-imidazol-3-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

C18H13F3N4S — CID 12985734

IUPAC4-[(2-sulfanylidene-1H-imidazol-3-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(C(F)(F)F)cc2)n2cc[nH]c2=S)cc1
InChIInChI=1S/C18H13F3N4S/c19-18(20,21)15-5-1-14(2-6-15)12-25(24-10-9-23-17(24)26)16-7-3-13(11-22)4-8-16/h1-10H,12H2,(H,23,26)
InChIKeyREGFTPMPHIQNLB-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.91
Rot. Bonds4

About 4-[(2-sulfanylidene-1H-imidazol-3-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

4-[(2-sulfanylidene-1H-imidazol-3-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (PubChem CID 12985734) has the molecular formula C18H13F3N4S and a molecular weight of 374.39 g/mol. Its IUPAC name is 4-[(2-sulfanylidene-1H-imidazol-3-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[(2-sulfanylidene-1H-imidazol-3-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
PubChem CID12985734
Molecular FormulaC18H13F3N4S
Molecular Weight374.39 g/mol
Exact Mass374.08
IUPAC Name4-[(2-sulfanylidene-1H-imidazol-3-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(C(F)(F)F)cc2)n2cc[nH]c2=S)cc1
InChIInChI=1S/C18H13F3N4S/c19-18(20,21)15-5-1-14(2-6-15)12-25(24-10-9-23-17(24)26)16-7-3-13(11-22)4-8-16/h1-10H,12H2,(H,23,26)
InChIKeyREGFTPMPHIQNLB-UHFFFAOYSA-N
XLogP4.91
TPSA47.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 155027703
4-[N-imidazol-1-yl-4-(trifluoromethyl)anilino]benzonitrile
CID 10314410
N-[(4-cyanophenyl)methyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 134004257
4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723939
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile
CID 134956845
4-[1,5-dihydro-1,2,4-triazol-4-yl-[(4-methylphenyl)methyl]amino]benzonitrile
CID 122494398
N-[(4-cyanophenyl)methyl]-N-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 39861104
4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]benzonitrile
CID 168912777
N,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 139171038
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
CID 29293314
4-[[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 162534916
4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile
CID 134791610

Frequently Asked Questions

What is the IUPAC name of 4-[(2-sulfanylidene-1H-imidazol-3-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The IUPAC name of 4-[(2-sulfanylidene-1H-imidazol-3-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (CID 12985734) is 4-[(2-sulfanylidene-1H-imidazol-3-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.
What is the SMILES notation for 4-[(2-sulfanylidene-1H-imidazol-3-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The canonical SMILES for 4-[(2-sulfanylidene-1H-imidazol-3-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is N#Cc1ccc(N(Cc2ccc(C(F)(F)F)cc2)n2cc[nH]c2=S)cc1.
What is the InChIKey of 4-[(2-sulfanylidene-1H-imidazol-3-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The InChIKey is REGFTPMPHIQNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4S/c19-18(20,21)15-5-1-14(2-6-15)12-25(24-10-9-23-17(24)26)16-7-3-13(11-22)4-8-16/h1-10H,12H2,(H,23,26).
What are the key properties of 4-[(2-sulfanylidene-1H-imidazol-3-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
4-[(2-sulfanylidene-1H-imidazol-3-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile has a molecular weight of 374.39 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-sulfanylidene-1H-imidazol-3-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is sourced from PubChem (CID 12985734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).