8-chloro-6-propyl-5-(2-propylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione

C21H23ClN2S — CID 54136757

IUPAC8-chloro-6-propyl-5-(2-propylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCCCc1ccccc1C1=NCC(=S)Nc2cc(Cl)cc(CCC)c21
InChIInChI=1S/C21H23ClN2S/c1-3-7-14-9-5-6-10-17(14)21-20-15(8-4-2)11-16(22)12-18(20)24-19(25)13-23-21/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H,24,25)
InChIKeyNYGLPHSMQMKSMB-UHFFFAOYSA-N
MW370.95 g/mol
LogP5.84
Rot. Bonds5

About 8-chloro-6-propyl-5-(2-propylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione

8-chloro-6-propyl-5-(2-propylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 54136757) has the molecular formula C21H23ClN2S and a molecular weight of 370.95 g/mol. Its IUPAC name is 8-chloro-6-propyl-5-(2-propylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name8-chloro-6-propyl-5-(2-propylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID54136757
Molecular FormulaC21H23ClN2S
Molecular Weight370.95 g/mol
Exact Mass370.13
IUPAC Name8-chloro-6-propyl-5-(2-propylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCCCc1ccccc1C1=NCC(=S)Nc2cc(Cl)cc(CCC)c21
InChIInChI=1S/C21H23ClN2S/c1-3-7-14-9-5-6-10-17(14)21-20-15(8-4-2)11-16(22)12-18(20)24-19(25)13-23-21/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H,24,25)
InChIKeyNYGLPHSMQMKSMB-UHFFFAOYSA-N
XLogP5.84
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.95
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 8-chloro-6-propyl-5-(2-propylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 8-chloro-6-propyl-5-(2-propylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 54136757) is 8-chloro-6-propyl-5-(2-propylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 8-chloro-6-propyl-5-(2-propylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 8-chloro-6-propyl-5-(2-propylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione is CCCc1ccccc1C1=NCC(=S)Nc2cc(Cl)cc(CCC)c21.
What is the InChIKey of 8-chloro-6-propyl-5-(2-propylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is NYGLPHSMQMKSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2S/c1-3-7-14-9-5-6-10-17(14)21-20-15(8-4-2)11-16(22)12-18(20)24-19(25)13-23-21/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H,24,25).
What are the key properties of 8-chloro-6-propyl-5-(2-propylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
8-chloro-6-propyl-5-(2-propylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 370.95 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-propyl-5-(2-propylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 54136757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).