(5S)-2-methyl-5-phenyl-4,5-dihydro-1H-2,4-benzodiazepine-3-thione

C16H16N2S — CID 129363287

IUPAC(5S)-2-methyl-5-phenyl-4,5-dihydro-1H-2,4-benzodiazepine-3-thione
SMILESCN1Cc2ccccc2[C@H](c2ccccc2)NC1=S
InChIInChI=1S/C16H16N2S/c1-18-11-13-9-5-6-10-14(13)15(17-16(18)19)12-7-3-2-4-8-12/h2-10,15H,11H2,1H3,(H,17,19)/t15-/m0/s1
InChIKeyDFOALTHQNQSMJA-HNNXBMFYSA-N
MW268.38 g/mol
LogP3.10
Rot. Bonds1

About (5S)-2-methyl-5-phenyl-4,5-dihydro-1H-2,4-benzodiazepine-3-thione

(5S)-2-methyl-5-phenyl-4,5-dihydro-1H-2,4-benzodiazepine-3-thione (PubChem CID 129363287) has the molecular formula C16H16N2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (5S)-2-methyl-5-phenyl-4,5-dihydro-1H-2,4-benzodiazepine-3-thione.

Molecular Properties

Compound Name(5S)-2-methyl-5-phenyl-4,5-dihydro-1H-2,4-benzodiazepine-3-thione
PubChem CID129363287
Molecular FormulaC16H16N2S
Molecular Weight268.38 g/mol
Exact Mass268.10
IUPAC Name(5S)-2-methyl-5-phenyl-4,5-dihydro-1H-2,4-benzodiazepine-3-thione
SMILESCN1Cc2ccccc2[C@H](c2ccccc2)NC1=S
InChIInChI=1S/C16H16N2S/c1-18-11-13-9-5-6-10-14(13)15(17-16(18)19)12-7-3-2-4-8-12/h2-10,15H,11H2,1H3,(H,17,19)/t15-/m0/s1
InChIKeyDFOALTHQNQSMJA-HNNXBMFYSA-N
XLogP3.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5,6-diphenyl-3,4,5,6-tetrahydro-1H-2-benzazocine
CID 4067062
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CID 142177778
3-benzyl-2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepine
CID 14978261
1,2-dimethyl-1,3-dihydroisoindole
CID 14708634
2-methyl-5-phenyl-3-(2-phenylethyl)-1,5-dihydro-2,4-benzodiazepine
CID 10472445
2,3,3-trimethyl-4-phenyl-1,4-dihydroisoquinoline
CID 12640141
1-phenyl-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindole
CID 175719174
3-hydroxy-5-phenyl-2-sulfanylideneimidazolidin-4-one
CID 88502336
(5S)-2-methyl-5-phenyl-3-(2-phenylethyl)-1,5-dihydro-2,4-benzodiazepine;hydrochloride
CID 70687135
(5R)-2-methyl-5-phenyl-4,5-dihydro-3H-2-benzazepine-1-thione
CID 125481012
4-phenyl-2-propyl-3,4-dihydro-1H-isoquinoline
CID 142167695
5,11-dimethyl-11,12-dihydro-6H-benzo[c][1]benzazocine
CID 170259427

Frequently Asked Questions

What is the IUPAC name of (5S)-2-methyl-5-phenyl-4,5-dihydro-1H-2,4-benzodiazepine-3-thione?
The IUPAC name of (5S)-2-methyl-5-phenyl-4,5-dihydro-1H-2,4-benzodiazepine-3-thione (CID 129363287) is (5S)-2-methyl-5-phenyl-4,5-dihydro-1H-2,4-benzodiazepine-3-thione.
What is the SMILES notation for (5S)-2-methyl-5-phenyl-4,5-dihydro-1H-2,4-benzodiazepine-3-thione?
The canonical SMILES for (5S)-2-methyl-5-phenyl-4,5-dihydro-1H-2,4-benzodiazepine-3-thione is CN1Cc2ccccc2[C@H](c2ccccc2)NC1=S.
What is the InChIKey of (5S)-2-methyl-5-phenyl-4,5-dihydro-1H-2,4-benzodiazepine-3-thione?
The InChIKey is DFOALTHQNQSMJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-18-11-13-9-5-6-10-14(13)15(17-16(18)19)12-7-3-2-4-8-12/h2-10,15H,11H2,1H3,(H,17,19)/t15-/m0/s1.
What are the key properties of (5S)-2-methyl-5-phenyl-4,5-dihydro-1H-2,4-benzodiazepine-3-thione?
(5S)-2-methyl-5-phenyl-4,5-dihydro-1H-2,4-benzodiazepine-3-thione has a molecular weight of 268.38 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-methyl-5-phenyl-4,5-dihydro-1H-2,4-benzodiazepine-3-thione is sourced from PubChem (CID 129363287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).