(5R)-2-methyl-5-phenyl-4,5-dihydro-3H-2-benzazepine-1-thione

C17H17NS — CID 125481012

IUPAC(5R)-2-methyl-5-phenyl-4,5-dihydro-3H-2-benzazepine-1-thione
SMILESCN1CC[C@H](c2ccccc2)c2ccccc2C1=S
InChIInChI=1S/C17H17NS/c1-18-12-11-14(13-7-3-2-4-8-13)15-9-5-6-10-16(15)17(18)19/h2-10,14H,11-12H2,1H3/t14-/m1/s1
InChIKeyROIICBJWZAZNBQ-CQSZACIVSA-N
MW267.40 g/mol
LogP3.83
Rot. Bonds1

About (5R)-2-methyl-5-phenyl-4,5-dihydro-3H-2-benzazepine-1-thione

(5R)-2-methyl-5-phenyl-4,5-dihydro-3H-2-benzazepine-1-thione (PubChem CID 125481012) has the molecular formula C17H17NS and a molecular weight of 267.40 g/mol. Its IUPAC name is (5R)-2-methyl-5-phenyl-4,5-dihydro-3H-2-benzazepine-1-thione.

Molecular Properties

Compound Name(5R)-2-methyl-5-phenyl-4,5-dihydro-3H-2-benzazepine-1-thione
PubChem CID125481012
Molecular FormulaC17H17NS
Molecular Weight267.40 g/mol
Exact Mass267.11
IUPAC Name(5R)-2-methyl-5-phenyl-4,5-dihydro-3H-2-benzazepine-1-thione
SMILESCN1CC[C@H](c2ccccc2)c2ccccc2C1=S
InChIInChI=1S/C17H17NS/c1-18-12-11-14(13-7-3-2-4-8-13)15-9-5-6-10-16(15)17(18)19/h2-10,14H,11-12H2,1H3/t14-/m1/s1
InChIKeyROIICBJWZAZNBQ-CQSZACIVSA-N
XLogP3.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5R)-2-methyl-5-phenyl-4,5-dihydro-3H-2-benzazepine-1-thione with MolForge

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Related Compounds

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CID 38988807
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(5S)-2-methyl-5-phenyl-4,5-dihydro-1H-2,4-benzodiazepine-3-thione
CID 129363287
(4R)-1-methyl-4-phenyl-3-propan-2-ylidenepiperidine
CID 129361944
(4R)-N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 54133361
(1R,4R)-1-phenyl-4-(1-phenylethyl)-1,2,3,4-tetrahydronaphthalene
CID 100971354
(1R,4R)-N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine;(1S,4S)-N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine;dihydrochloride
CID 175666140
3-phenyl-2,3-dihydroinden-1-imine
CID 89129841
(1S,4S)-N,N-dimethyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 3033039
2-[4-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)phenoxy]-2-phenylpropan-1-ol
CID 21408014
(1R,4S)-N,N-dimethyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
CID 54587686
1-methyl-2-phenylazetidine
CID 576373

Frequently Asked Questions

What is the IUPAC name of (5R)-2-methyl-5-phenyl-4,5-dihydro-3H-2-benzazepine-1-thione?
The IUPAC name of (5R)-2-methyl-5-phenyl-4,5-dihydro-3H-2-benzazepine-1-thione (CID 125481012) is (5R)-2-methyl-5-phenyl-4,5-dihydro-3H-2-benzazepine-1-thione.
What is the SMILES notation for (5R)-2-methyl-5-phenyl-4,5-dihydro-3H-2-benzazepine-1-thione?
The canonical SMILES for (5R)-2-methyl-5-phenyl-4,5-dihydro-3H-2-benzazepine-1-thione is CN1CC[C@H](c2ccccc2)c2ccccc2C1=S.
What is the InChIKey of (5R)-2-methyl-5-phenyl-4,5-dihydro-3H-2-benzazepine-1-thione?
The InChIKey is ROIICBJWZAZNBQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17NS/c1-18-12-11-14(13-7-3-2-4-8-13)15-9-5-6-10-16(15)17(18)19/h2-10,14H,11-12H2,1H3/t14-/m1/s1.
What are the key properties of (5R)-2-methyl-5-phenyl-4,5-dihydro-3H-2-benzazepine-1-thione?
(5R)-2-methyl-5-phenyl-4,5-dihydro-3H-2-benzazepine-1-thione has a molecular weight of 267.40 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-methyl-5-phenyl-4,5-dihydro-3H-2-benzazepine-1-thione is sourced from PubChem (CID 125481012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).