7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione

C18H15ClN2S — CID 139414026

IUPAC7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESS=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1C1CC1
InChIInChI=1S/C18H15ClN2S/c19-13-8-9-15-14(10-13)16(11-4-2-1-3-5-11)21-17(12-6-7-12)18(22)20-15/h1-5,8-10,12,17H,6-7H2,(H,20,22)
InChIKeyBHMQXKJFOAOBNJ-UHFFFAOYSA-N
MW326.85 g/mol
LogP4.71
Rot. Bonds2

About 7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione

7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 139414026) has the molecular formula C18H15ClN2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID139414026
Molecular FormulaC18H15ClN2S
Molecular Weight326.85 g/mol
Exact Mass326.06
IUPAC Name7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESS=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1C1CC1
InChIInChI=1S/C18H15ClN2S/c19-13-8-9-15-14(10-13)16(11-4-2-1-3-5-11)21-17(12-6-7-12)18(22)20-15/h1-5,8-10,12,17H,6-7H2,(H,20,22)
InChIKeyBHMQXKJFOAOBNJ-UHFFFAOYSA-N
XLogP4.71
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 54.71
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
(3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414044
(3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 139414077
(3S)-7-chloro-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 3032960
7-chloro-5-phenyl-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-1,4-benzodiazepine chloride
CID 21116263
7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;molecular hydrogen
CID 159104531
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methylcyclopropane
CID 169181138
7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 15556523
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrochloride
CID 163994713
7-chloro-3-(2-hydroxyphenyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 67789785
3-benzyl-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414162
[(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate
CID 10871620

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 139414026) is 7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione is S=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1C1CC1.
What is the InChIKey of 7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is BHMQXKJFOAOBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2S/c19-13-8-9-15-14(10-13)16(11-4-2-1-3-5-11)21-17(12-6-7-12)18(22)20-15/h1-5,8-10,12,17H,6-7H2,(H,20,22).
What are the key properties of 7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 326.85 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 139414026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).