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

C19H17F3N2S — CID 139414110

IUPAC(3S)-5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCC(C)[C@@H]1N=C(c2ccccc2)c2cc(C(F)(F)F)ccc2NC1=S
InChIInChI=1S/C19H17F3N2S/c1-11(2)16-18(25)23-15-9-8-13(19(20,21)22)10-14(15)17(24-16)12-6-4-3-5-7-12/h3-11,16H,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyUXCGQYRRXWYYRY-INIZCTEOSA-N
MW362.42 g/mol
LogP5.32
Rot. Bonds2

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

(3S)-5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 139414110) has the molecular formula C19H17F3N2S and a molecular weight of 362.42 g/mol. Its IUPAC name is (3S)-5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name(3S)-5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID139414110
Molecular FormulaC19H17F3N2S
Molecular Weight362.42 g/mol
Exact Mass362.11
IUPAC Name(3S)-5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCC(C)[C@@H]1N=C(c2ccccc2)c2cc(C(F)(F)F)ccc2NC1=S
InChIInChI=1S/C19H17F3N2S/c1-11(2)16-18(25)23-15-9-8-13(19(20,21)22)10-14(15)17(24-16)12-6-4-3-5-7-12/h3-11,16H,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyUXCGQYRRXWYYRY-INIZCTEOSA-N
XLogP5.32
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.42
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of (3S)-5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 139414110) is (3S)-5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for (3S)-5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for (3S)-5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione is CC(C)[C@@H]1N=C(c2ccccc2)c2cc(C(F)(F)F)ccc2NC1=S.
What is the InChIKey of (3S)-5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is UXCGQYRRXWYYRY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17F3N2S/c1-11(2)16-18(25)23-15-9-8-13(19(20,21)22)10-14(15)17(24-16)12-6-4-3-5-7-12/h3-11,16H,1-2H3,(H,23,25)/t16-/m0/s1.
What are the key properties of (3S)-5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
(3S)-5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 362.42 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 139414110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).