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

C18H17ClN2S — CID 139413979

IUPAC(3S)-7-chloro-5-phenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCC(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIInChI=1S/C18H17ClN2S/c1-11(2)16-18(22)20-15-9-8-13(19)10-14(15)17(21-16)12-6-4-3-5-7-12/h3-11,16H,1-2H3,(H,20,22)/t16-/m0/s1
InChIKeyZBDGSGHUORCIBV-INIZCTEOSA-N
MW328.87 g/mol
LogP4.95
Rot. Bonds2

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

(3S)-7-chloro-5-phenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 139413979) has the molecular formula C18H17ClN2S and a molecular weight of 328.87 g/mol. Its IUPAC name is (3S)-7-chloro-5-phenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name(3S)-7-chloro-5-phenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID139413979
Molecular FormulaC18H17ClN2S
Molecular Weight328.87 g/mol
Exact Mass328.08
IUPAC Name(3S)-7-chloro-5-phenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCC(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIInChI=1S/C18H17ClN2S/c1-11(2)16-18(22)20-15-9-8-13(19)10-14(15)17(21-16)12-6-4-3-5-7-12/h3-11,16H,1-2H3,(H,20,22)/t16-/m0/s1
InChIKeyZBDGSGHUORCIBV-INIZCTEOSA-N
XLogP4.95
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 54.95
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

Nordiazepam
CID 2997
Quazepam
CID 4999
Medazepam
CID 4041
Sulazepam
CID 17931
1H-1,4-Benzodiazepine, 7-chloro-2,3-dihydro-1-methyl-5-phenyl-, hydrochloride (1:1)
CID 12207008
N-Desmethylquazepam
CID 3081966
7-chloro 5-(2-chlorophenyl)-1,3-dihydro-2H-(1,4)-benzodiazepine-2-thione
CID 826703
Thionordiazepam
CID 826706
(3S)-7-Chloro-3-isopropyl-5-phenyl-1,3-dihydrobenzo(e)(1,4)diazepin-2-one
CID 39762
7-chloro-3-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
CID 38237
Desmethylmedazepam
CID 15539
Nordiazepam D5
CID 46781161

Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-5-phenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of (3S)-7-chloro-5-phenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 139413979) is (3S)-7-chloro-5-phenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for (3S)-7-chloro-5-phenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for (3S)-7-chloro-5-phenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione is CC(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S.
What is the InChIKey of (3S)-7-chloro-5-phenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is ZBDGSGHUORCIBV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17ClN2S/c1-11(2)16-18(22)20-15-9-8-13(19)10-14(15)17(21-16)12-6-4-3-5-7-12/h3-11,16H,1-2H3,(H,20,22)/t16-/m0/s1.
What are the key properties of (3S)-7-chloro-5-phenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione?
(3S)-7-chloro-5-phenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 328.87 g/mol, XLogP of 4.95, 2 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-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 139413979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).