8-chloro-3-(2-hydroxypropan-2-yl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione

C19H18ClNOS — CID 159602122

IUPAC8-chloro-3-(2-hydroxypropan-2-yl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione
SMILESCC(C)(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2CC1=S
InChIInChI=1S/C19H18ClNOS/c1-19(2,22)18-16(23)10-13-8-9-14(20)11-15(13)17(21-18)12-6-4-3-5-7-12/h3-9,11,18,22H,10H2,1-2H3
InChIKeyMLPNXLRXCQEWJI-UHFFFAOYSA-N
MW343.88 g/mol
LogP4.24
Rot. Bonds2

About 8-chloro-3-(2-hydroxypropan-2-yl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione

8-chloro-3-(2-hydroxypropan-2-yl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione (PubChem CID 159602122) has the molecular formula C19H18ClNOS and a molecular weight of 343.88 g/mol. Its IUPAC name is 8-chloro-3-(2-hydroxypropan-2-yl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione.

Molecular Properties

Compound Name8-chloro-3-(2-hydroxypropan-2-yl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione
PubChem CID159602122
Molecular FormulaC19H18ClNOS
Molecular Weight343.88 g/mol
Exact Mass343.08
IUPAC Name8-chloro-3-(2-hydroxypropan-2-yl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione
SMILESCC(C)(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2CC1=S
InChIInChI=1S/C19H18ClNOS/c1-19(2,22)18-16(23)10-13-8-9-14(20)11-15(13)17(21-18)12-6-4-3-5-7-12/h3-9,11,18,22H,10H2,1-2H3
InChIKeyMLPNXLRXCQEWJI-UHFFFAOYSA-N
XLogP4.24
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 8-chloro-3-(2-hydroxypropan-2-yl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(2-hydroxypropan-2-yl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione?
The IUPAC name of 8-chloro-3-(2-hydroxypropan-2-yl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione (CID 159602122) is 8-chloro-3-(2-hydroxypropan-2-yl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione.
What is the SMILES notation for 8-chloro-3-(2-hydroxypropan-2-yl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione?
The canonical SMILES for 8-chloro-3-(2-hydroxypropan-2-yl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione is CC(C)(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2CC1=S.
What is the InChIKey of 8-chloro-3-(2-hydroxypropan-2-yl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione?
The InChIKey is MLPNXLRXCQEWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNOS/c1-19(2,22)18-16(23)10-13-8-9-14(20)11-15(13)17(21-18)12-6-4-3-5-7-12/h3-9,11,18,22H,10H2,1-2H3.
What are the key properties of 8-chloro-3-(2-hydroxypropan-2-yl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione?
8-chloro-3-(2-hydroxypropan-2-yl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione has a molecular weight of 343.88 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(2-hydroxypropan-2-yl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione is sourced from PubChem (CID 159602122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).