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

C18H16ClFN2S — CID 139414008

IUPAC(3S)-7-chloro-5-(2-fluorophenyl)-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCC(C)[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=S
InChIInChI=1S/C18H16ClFN2S/c1-10(2)16-18(23)21-15-8-7-11(19)9-13(15)17(22-16)12-5-3-4-6-14(12)20/h3-10,16H,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyIIYOCBNZOLLZCM-INIZCTEOSA-N
MW346.86 g/mol
LogP5.09
Rot. Bonds2

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

(3S)-7-chloro-5-(2-fluorophenyl)-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 139414008) has the molecular formula C18H16ClFN2S and a molecular weight of 346.86 g/mol. Its IUPAC name is (3S)-7-chloro-5-(2-fluorophenyl)-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name(3S)-7-chloro-5-(2-fluorophenyl)-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID139414008
Molecular FormulaC18H16ClFN2S
Molecular Weight346.86 g/mol
Exact Mass346.07
IUPAC Name(3S)-7-chloro-5-(2-fluorophenyl)-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCC(C)[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=S
InChIInChI=1S/C18H16ClFN2S/c1-10(2)16-18(23)21-15-8-7-11(19)9-13(15)17(22-16)12-5-3-4-6-14(12)20/h3-10,16H,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyIIYOCBNZOLLZCM-INIZCTEOSA-N
XLogP5.09
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.86
LogP ≤ 55.09
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

Desalkylflurazepam
CID 4540
Quazepam
CID 4999
Medazepam
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Sulazepam
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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
Desmethylmedazepam
CID 15539
3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-fluoro-11H-benzo[b][1,4]benzodiazepine
CID 162657549
7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1-benzazepine-2-thione
CID 20449980

Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-5-(2-fluorophenyl)-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of (3S)-7-chloro-5-(2-fluorophenyl)-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 139414008) is (3S)-7-chloro-5-(2-fluorophenyl)-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for (3S)-7-chloro-5-(2-fluorophenyl)-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for (3S)-7-chloro-5-(2-fluorophenyl)-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione is CC(C)[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=S.
What is the InChIKey of (3S)-7-chloro-5-(2-fluorophenyl)-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is IIYOCBNZOLLZCM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16ClFN2S/c1-10(2)16-18(23)21-15-8-7-11(19)9-13(15)17(22-16)12-5-3-4-6-14(12)20/h3-10,16H,1-2H3,(H,21,23)/t16-/m0/s1.
What are the key properties of (3S)-7-chloro-5-(2-fluorophenyl)-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione?
(3S)-7-chloro-5-(2-fluorophenyl)-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 346.86 g/mol, XLogP of 5.09, 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-(2-fluorophenyl)-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 139414008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).