(3S)-8-chloro-3-(2-methylsulfanylethyl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione

C19H18ClNS2 — CID 159722499

IUPAC(3S)-8-chloro-3-(2-methylsulfanylethyl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione
SMILESCSCC[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2CC1=S
InChIInChI=1S/C19H18ClNS2/c1-23-10-9-17-18(22)11-14-7-8-15(20)12-16(14)19(21-17)13-5-3-2-4-6-13/h2-8,12,17H,9-11H2,1H3/t17-/m0/s1
InChIKeyNAFGBBJGFYSORL-KRWDZBQOSA-N
MW359.95 g/mol
LogP5.23
Rot. Bonds4

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

(3S)-8-chloro-3-(2-methylsulfanylethyl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione (PubChem CID 159722499) has the molecular formula C19H18ClNS2 and a molecular weight of 359.95 g/mol. Its IUPAC name is (3S)-8-chloro-3-(2-methylsulfanylethyl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione.

Molecular Properties

Compound Name(3S)-8-chloro-3-(2-methylsulfanylethyl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione
PubChem CID159722499
Molecular FormulaC19H18ClNS2
Molecular Weight359.95 g/mol
Exact Mass359.06
IUPAC Name(3S)-8-chloro-3-(2-methylsulfanylethyl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione
SMILESCSCC[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2CC1=S
InChIInChI=1S/C19H18ClNS2/c1-23-10-9-17-18(22)11-14-7-8-15(20)12-16(14)19(21-17)13-5-3-2-4-6-13/h2-8,12,17H,9-11H2,1H3/t17-/m0/s1
InChIKeyNAFGBBJGFYSORL-KRWDZBQOSA-N
XLogP5.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.95
LogP ≤ 55.23
H-Bond Donors ≤ 50
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

7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 15556523
8-chloro-3-(2-hydroxypropan-2-yl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione
CID 159602122
(3R)-8-chloro-3-methyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 157156867
(3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414044
methyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate
CID 146727945
3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139413985
3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 167076834
7-chloro-1-methyl-5-phenyl-3-propyl-3H-1,4-benzodiazepin-2-one
CID 11823602
(3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 139414077
[(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate
CID 10871620
7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414026
8-chloro-3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-3,5-dihydro-2-benzazepin-4-one
CID 157336464

Frequently Asked Questions

What is the IUPAC name of (3S)-8-chloro-3-(2-methylsulfanylethyl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione?
The IUPAC name of (3S)-8-chloro-3-(2-methylsulfanylethyl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione (CID 159722499) is (3S)-8-chloro-3-(2-methylsulfanylethyl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione.
What is the SMILES notation for (3S)-8-chloro-3-(2-methylsulfanylethyl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione?
The canonical SMILES for (3S)-8-chloro-3-(2-methylsulfanylethyl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione is CSCC[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2CC1=S.
What is the InChIKey of (3S)-8-chloro-3-(2-methylsulfanylethyl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione?
The InChIKey is NAFGBBJGFYSORL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18ClNS2/c1-23-10-9-17-18(22)11-14-7-8-15(20)12-16(14)19(21-17)13-5-3-2-4-6-13/h2-8,12,17H,9-11H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-8-chloro-3-(2-methylsulfanylethyl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione?
(3S)-8-chloro-3-(2-methylsulfanylethyl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione has a molecular weight of 359.95 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-chloro-3-(2-methylsulfanylethyl)-1-phenyl-3,5-dihydro-2-benzazepine-4-thione is sourced from PubChem (CID 159722499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).