1-[[4-(methylsulfanylamino)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-thione

C23H20F3N3OS2 — CID 143309584

IUPAC1-[[4-(methylsulfanylamino)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-thione
SMILESCSNc1ccc(Cn2c(=S)n(Cc3ccc(OC(F)(F)F)cc3)c3ccccc32)cc1
InChIInChI=1S/C23H20F3N3OS2/c1-32-27-18-10-6-16(7-11-18)14-28-20-4-2-3-5-21(20)29(22(28)31)15-17-8-12-19(13-9-17)30-23(24,25)26/h2-13,27H,14-15H2,1H3
InChIKeyNSABOKQWAKYKLY-UHFFFAOYSA-N
MW475.56 g/mol
LogP6.86
Rot. Bonds7

About 1-[[4-(methylsulfanylamino)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-thione

1-[[4-(methylsulfanylamino)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-thione (PubChem CID 143309584) has the molecular formula C23H20F3N3OS2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 1-[[4-(methylsulfanylamino)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-thione.

Molecular Properties

Compound Name1-[[4-(methylsulfanylamino)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-thione
PubChem CID143309584
Molecular FormulaC23H20F3N3OS2
Molecular Weight475.56 g/mol
Exact Mass475.10
IUPAC Name1-[[4-(methylsulfanylamino)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-thione
SMILESCSNc1ccc(Cn2c(=S)n(Cc3ccc(OC(F)(F)F)cc3)c3ccccc32)cc1
InChIInChI=1S/C23H20F3N3OS2/c1-32-27-18-10-6-16(7-11-18)14-28-20-4-2-3-5-21(20)29(22(28)31)15-17-8-12-19(13-9-17)30-23(24,25)26/h2-13,27H,14-15H2,1H3
InChIKeyNSABOKQWAKYKLY-UHFFFAOYSA-N
XLogP6.86
TPSA31.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[4-(methylsulfanylamino)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-thione 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

methyl 2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 142731706
1-benzyl-3-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidine-2,4-dione
CID 3656678
(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid
CID 87585953
[4-[[5,6-dichloro-3-ethyl-2-[4-(trifluoromethoxy)phenyl]iminobenzimidazol-1-yl]methyl]phenyl]methanol
CID 71158265
1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-2-one
CID 116624187
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581
9-ethyl-3-(trifluoromethoxy)carbazole
CID 150548469
chloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate
CID 68815177
3-pentyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
CID 67710157
1-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-imine
CID 139536158
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline
CID 62339511

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(methylsulfanylamino)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-thione?
The IUPAC name of 1-[[4-(methylsulfanylamino)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-thione (CID 143309584) is 1-[[4-(methylsulfanylamino)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-thione.
What is the SMILES notation for 1-[[4-(methylsulfanylamino)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-thione?
The canonical SMILES for 1-[[4-(methylsulfanylamino)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-thione is CSNc1ccc(Cn2c(=S)n(Cc3ccc(OC(F)(F)F)cc3)c3ccccc32)cc1.
What is the InChIKey of 1-[[4-(methylsulfanylamino)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-thione?
The InChIKey is NSABOKQWAKYKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3OS2/c1-32-27-18-10-6-16(7-11-18)14-28-20-4-2-3-5-21(20)29(22(28)31)15-17-8-12-19(13-9-17)30-23(24,25)26/h2-13,27H,14-15H2,1H3.
What are the key properties of 1-[[4-(methylsulfanylamino)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-thione?
1-[[4-(methylsulfanylamino)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-thione has a molecular weight of 475.56 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(methylsulfanylamino)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-thione is sourced from PubChem (CID 143309584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).