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'}

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Related Compounds

(3S)-8-chloro-3-(2-methylsulfanylethyl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione
CID 159722499
(3R)-8-chloro-3-methyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 157156867
3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid
CID 169181156
(3R)-8-chloro-1-(2-fluorophenyl)-3-(trifluoromethyl)-3,5-dihydro-2-benzazepin-4-one
CID 149328975
7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414026
methyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate
CID 146727945
(3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414044
7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;molecular hydrogen
CID 159104531
tert-butyl-[[2-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-phenyl-3H-1,4-benzodiazepin-3-yl]oxy]-dimethylsilane
CID 91747116
8-chloro-3,5-dimethyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 71131573
8-chloro-3-methoxy-1-phenyl-3H-2-benzazepine
CID 13271768
3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139413985

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).