5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione

C16H11F3N2S — CID 12947027

IUPAC5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESFC(F)(F)c1ccc2c(c1)C(c1ccccc1)=NCC(=S)N2
InChIInChI=1S/C16H11F3N2S/c17-16(18,19)11-6-7-13-12(8-11)15(20-9-14(22)21-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22)
InChIKeyGKRGEAUFXFXNDI-UHFFFAOYSA-N
MW320.34 g/mol
LogP4.30
Rot. Bonds1

About 5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione

5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 12947027) has the molecular formula C16H11F3N2S and a molecular weight of 320.34 g/mol. Its IUPAC name is 5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID12947027
Molecular FormulaC16H11F3N2S
Molecular Weight320.34 g/mol
Exact Mass320.06
IUPAC Name5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESFC(F)(F)c1ccc2c(c1)C(c1ccccc1)=NCC(=S)N2
InChIInChI=1S/C16H11F3N2S/c17-16(18,19)11-6-7-13-12(8-11)15(20-9-14(22)21-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22)
InChIKeyGKRGEAUFXFXNDI-UHFFFAOYSA-N
XLogP4.30
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dihydro-5-phenyl-7-(trifluoromethyl)-2H-1,4-benzodiazepin-2-one
CID 16795
2H-1,5-Benzodiazepine-2-thione, 1,3-dihydro-4-phenyl-
CID 3032984
(3S)-5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414110
(3S)-7-chloro-5-phenyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414132
3-Methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414144
2H-1,4-Benzodiazepine-2-thione, 1,3-dihydro-7-methyl-5-phenyl-
CID 5377745
7-Methyl-5-phenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 145976328
5-(2-fluorophenyl)-7-iodo-3H-1,4-benzodiazepine-2(1H)-thione
CID 14851833
(3S)-5,7-diphenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414036
5-Phenyl-1,3-dihydro-2H-1,4-benzodiazepine-2-thione
CID 2802905
RO-5-4933 free base
CID 17912
1,3-dihydro-5-(o-fluorophenyl)-2H-1,4-benzodiazepine-2-thione
CID 9838314

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 12947027) is 5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione is FC(F)(F)c1ccc2c(c1)C(c1ccccc1)=NCC(=S)N2.
What is the InChIKey of 5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is GKRGEAUFXFXNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2S/c17-16(18,19)11-6-7-13-12(8-11)15(20-9-14(22)21-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22).
What are the key properties of 5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 320.34 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 12947027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).