(3S)-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione

C16H14ClNS — CID 129405790

IUPAC(3S)-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione
SMILESS=C1Nc2ccccc2CC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNS/c17-13-8-5-11(6-9-13)14-10-7-12-3-1-2-4-15(12)18-16(14)19/h1-6,8-9,14H,7,10H2,(H,18,19)/t14-/m0/s1
InChIKeyRNNCSNAIFVHWJD-AWEZNQCLSA-N
MW287.82 g/mol
LogP4.81
Rot. Bonds1

About (3S)-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione

(3S)-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione (PubChem CID 129405790) has the molecular formula C16H14ClNS and a molecular weight of 287.82 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione
PubChem CID129405790
Molecular FormulaC16H14ClNS
Molecular Weight287.82 g/mol
Exact Mass287.05
IUPAC Name(3S)-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione
SMILESS=C1Nc2ccccc2CC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNS/c17-13-8-5-11(6-9-13)14-10-7-12-3-1-2-4-15(12)18-16(14)19/h1-6,8-9,14H,7,10H2,(H,18,19)/t14-/m0/s1
InChIKeyRNNCSNAIFVHWJD-AWEZNQCLSA-N
XLogP4.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 54.81
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

N-benzyl-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride
CID 135417149
8-fluoro-3-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione
CID 21153722
(3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129404863
(3S)-3-(4-hydroxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129404884
(3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129404868
5-(4-chlorophenyl)-1,3,4,5-tetrahydro-1,3-benzodiazepine-2-thione
CID 15585540
(2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamic acid
CID 130299102
3,4-dihydro-1H-quinoline-2-thione
CID 3037435
(1R)-1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one
CID 737007
(4S)-4-(4-chlorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 713351
3-hydroxy-3,4-dihydro-1H-quinoline-2-thione
CID 130016382
(3R)-3-pyridin-3-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129404885

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The IUPAC name of (3S)-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione (CID 129405790) is (3S)-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione is S=C1Nc2ccccc2CC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The InChIKey is RNNCSNAIFVHWJD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14ClNS/c17-13-8-5-11(6-9-13)14-10-7-12-3-1-2-4-15(12)18-16(14)19/h1-6,8-9,14H,7,10H2,(H,18,19)/t14-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
(3S)-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione has a molecular weight of 287.82 g/mol, XLogP of 4.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione is sourced from PubChem (CID 129405790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).