(3S)-7-chloro-5-phenyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione

C17H12ClF3N2S — CID 139414132

IUPAC(3S)-7-chloro-5-phenyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESFC(F)(F)C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIInChI=1S/C17H12ClF3N2S/c18-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)22-14(16(24)23-13)9-17(19,20)21/h1-8,14H,9H2,(H,23,24)/t14-/m0/s1
InChIKeyLNJWBBSGAFWSJZ-AWEZNQCLSA-N
MW368.81 g/mol
LogP5.25
Rot. Bonds2

About (3S)-7-chloro-5-phenyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione

(3S)-7-chloro-5-phenyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 139414132) has the molecular formula C17H12ClF3N2S and a molecular weight of 368.81 g/mol. Its IUPAC name is (3S)-7-chloro-5-phenyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name(3S)-7-chloro-5-phenyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID139414132
Molecular FormulaC17H12ClF3N2S
Molecular Weight368.81 g/mol
Exact Mass368.04
IUPAC Name(3S)-7-chloro-5-phenyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESFC(F)(F)C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIInChI=1S/C17H12ClF3N2S/c18-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)22-14(16(24)23-13)9-17(19,20)21/h1-8,14H,9H2,(H,23,24)/t14-/m0/s1
InChIKeyLNJWBBSGAFWSJZ-AWEZNQCLSA-N
XLogP5.25
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.81
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-7-chloro-5-phenyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-1,4-benzodiazepine-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

Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-5-phenyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of (3S)-7-chloro-5-phenyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 139414132) is (3S)-7-chloro-5-phenyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for (3S)-7-chloro-5-phenyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for (3S)-7-chloro-5-phenyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione is FC(F)(F)C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S.
What is the InChIKey of (3S)-7-chloro-5-phenyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is LNJWBBSGAFWSJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H12ClF3N2S/c18-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)22-14(16(24)23-13)9-17(19,20)21/h1-8,14H,9H2,(H,23,24)/t14-/m0/s1.
What are the key properties of (3S)-7-chloro-5-phenyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
(3S)-7-chloro-5-phenyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 368.81 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-5-phenyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 139414132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).