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

C24H22N2S — CID 139414036

IUPAC(3S)-5,7-diphenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCC(C)[C@@H]1N=C(c2ccccc2)c2cc(-c3ccccc3)ccc2NC1=S
InChIInChI=1S/C24H22N2S/c1-16(2)22-24(27)25-21-14-13-19(17-9-5-3-6-10-17)15-20(21)23(26-22)18-11-7-4-8-12-18/h3-16,22H,1-2H3,(H,25,27)/t22-/m0/s1
InChIKeyUKFMPJXGBKUAQW-QFIPXVFZSA-N
MW370.52 g/mol
LogP5.97
Rot. Bonds3

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

(3S)-5,7-diphenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 139414036) has the molecular formula C24H22N2S and a molecular weight of 370.52 g/mol. Its IUPAC name is (3S)-5,7-diphenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name(3S)-5,7-diphenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID139414036
Molecular FormulaC24H22N2S
Molecular Weight370.52 g/mol
Exact Mass370.15
IUPAC Name(3S)-5,7-diphenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCC(C)[C@@H]1N=C(c2ccccc2)c2cc(-c3ccccc3)ccc2NC1=S
InChIInChI=1S/C24H22N2S/c1-16(2)22-24(27)25-21-14-13-19(17-9-5-3-6-10-17)15-20(21)23(26-22)18-11-7-4-8-12-18/h3-16,22H,1-2H3,(H,25,27)/t22-/m0/s1
InChIKeyUKFMPJXGBKUAQW-QFIPXVFZSA-N
XLogP5.97
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 55.97
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)-5,7-diphenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of (3S)-5,7-diphenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 139414036) is (3S)-5,7-diphenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for (3S)-5,7-diphenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for (3S)-5,7-diphenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione is CC(C)[C@@H]1N=C(c2ccccc2)c2cc(-c3ccccc3)ccc2NC1=S.
What is the InChIKey of (3S)-5,7-diphenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is UKFMPJXGBKUAQW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22N2S/c1-16(2)22-24(27)25-21-14-13-19(17-9-5-3-6-10-17)15-20(21)23(26-22)18-11-7-4-8-12-18/h3-16,22H,1-2H3,(H,25,27)/t22-/m0/s1.
What are the key properties of (3S)-5,7-diphenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione?
(3S)-5,7-diphenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 370.52 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,7-diphenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 139414036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).