5-(4-chlorophenyl)-1,3,4,5-tetrahydro-1,3-benzodiazepine-2-thione

C15H13ClN2S — CID 15585540

IUPAC5-(4-chlorophenyl)-1,3,4,5-tetrahydro-1,3-benzodiazepine-2-thione
SMILESS=C1NCC(c2ccc(Cl)cc2)c2ccccc2N1
InChIInChI=1S/C15H13ClN2S/c16-11-7-5-10(6-8-11)13-9-17-15(19)18-14-4-2-1-3-12(13)14/h1-8,13H,9H2,(H2,17,18,19)
InChIKeyCJPXDHIJDONPIG-UHFFFAOYSA-N
MW288.80 g/mol
LogP3.77
Rot. Bonds1

About 5-(4-chlorophenyl)-1,3,4,5-tetrahydro-1,3-benzodiazepine-2-thione

5-(4-chlorophenyl)-1,3,4,5-tetrahydro-1,3-benzodiazepine-2-thione (PubChem CID 15585540) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1,3,4,5-tetrahydro-1,3-benzodiazepine-2-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1,3,4,5-tetrahydro-1,3-benzodiazepine-2-thione
PubChem CID15585540
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name5-(4-chlorophenyl)-1,3,4,5-tetrahydro-1,3-benzodiazepine-2-thione
SMILESS=C1NCC(c2ccc(Cl)cc2)c2ccccc2N1
InChIInChI=1S/C15H13ClN2S/c16-11-7-5-10(6-8-11)13-9-17-15(19)18-14-4-2-1-3-12(13)14/h1-8,13H,9H2,(H2,17,18,19)
InChIKeyCJPXDHIJDONPIG-UHFFFAOYSA-N
XLogP3.77
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1,3,4,5-tetrahydro-1,3-benzodiazepine-2-thione?
The IUPAC name of 5-(4-chlorophenyl)-1,3,4,5-tetrahydro-1,3-benzodiazepine-2-thione (CID 15585540) is 5-(4-chlorophenyl)-1,3,4,5-tetrahydro-1,3-benzodiazepine-2-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-1,3,4,5-tetrahydro-1,3-benzodiazepine-2-thione?
The canonical SMILES for 5-(4-chlorophenyl)-1,3,4,5-tetrahydro-1,3-benzodiazepine-2-thione is S=C1NCC(c2ccc(Cl)cc2)c2ccccc2N1.
What is the InChIKey of 5-(4-chlorophenyl)-1,3,4,5-tetrahydro-1,3-benzodiazepine-2-thione?
The InChIKey is CJPXDHIJDONPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c16-11-7-5-10(6-8-11)13-9-17-15(19)18-14-4-2-1-3-12(13)14/h1-8,13H,9H2,(H2,17,18,19).
What are the key properties of 5-(4-chlorophenyl)-1,3,4,5-tetrahydro-1,3-benzodiazepine-2-thione?
5-(4-chlorophenyl)-1,3,4,5-tetrahydro-1,3-benzodiazepine-2-thione has a molecular weight of 288.80 g/mol, XLogP of 3.77, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1,3,4,5-tetrahydro-1,3-benzodiazepine-2-thione is sourced from PubChem (CID 15585540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).