(3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione

C18H17ClN2S — CID 139414044

IUPAC(3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCCC[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIInChI=1S/C18H17ClN2S/c1-2-6-16-18(22)21-15-10-9-13(19)11-14(15)17(20-16)12-7-4-3-5-8-12/h3-5,7-11,16H,2,6H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyFIDJHCPHMOGTHD-INIZCTEOSA-N
MW328.87 g/mol
LogP5.10
Rot. Bonds3

About (3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione

(3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 139414044) has the molecular formula C18H17ClN2S and a molecular weight of 328.87 g/mol. Its IUPAC name is (3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name(3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID139414044
Molecular FormulaC18H17ClN2S
Molecular Weight328.87 g/mol
Exact Mass328.08
IUPAC Name(3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCCC[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIInChI=1S/C18H17ClN2S/c1-2-6-16-18(22)21-15-10-9-13(19)11-14(15)17(20-16)12-7-4-3-5-8-12/h3-5,7-11,16H,2,6H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyFIDJHCPHMOGTHD-INIZCTEOSA-N
XLogP5.10
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.87
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139413985
7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 15556523
7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414026
3-benzyl-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414162
(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
(3S)-7-chloro-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 3032960
7-chloro-1-methyl-5-phenyl-3-propyl-3H-1,4-benzodiazepin-2-one
CID 11823602
3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane
CID 158855296
7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475788
7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;molecular hydrogen
CID 159104531
7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 21497504

Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of (3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 139414044) is (3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for (3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for (3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione is CCC[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S.
What is the InChIKey of (3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is FIDJHCPHMOGTHD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17ClN2S/c1-2-6-16-18(22)21-15-10-9-13(19)11-14(15)17(20-16)12-7-4-3-5-8-12/h3-5,7-11,16H,2,6H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
(3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 328.87 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 139414044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).