7-(4-methoxyphenyl)sulfanyl-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione

C22H18N2OS2 — CID 10572496

IUPAC7-(4-methoxyphenyl)sulfanyl-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione
SMILESCOc1ccc(Sc2ccc3c(c2)N=C(c2ccccc2)CC(=S)N3)cc1
InChIInChI=1S/C22H18N2OS2/c1-25-16-7-9-17(10-8-16)27-18-11-12-19-21(13-18)23-20(14-22(26)24-19)15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,26)
InChIKeyXADUTKSYDKKECX-UHFFFAOYSA-N
MW390.53 g/mol
LogP6.11
Rot. Bonds4

About 7-(4-methoxyphenyl)sulfanyl-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione

7-(4-methoxyphenyl)sulfanyl-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione (PubChem CID 10572496) has the molecular formula C22H18N2OS2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)sulfanyl-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione.

Molecular Properties

Compound Name7-(4-methoxyphenyl)sulfanyl-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione
PubChem CID10572496
Molecular FormulaC22H18N2OS2
Molecular Weight390.53 g/mol
Exact Mass390.09
IUPAC Name7-(4-methoxyphenyl)sulfanyl-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione
SMILESCOc1ccc(Sc2ccc3c(c2)N=C(c2ccccc2)CC(=S)N3)cc1
InChIInChI=1S/C22H18N2OS2/c1-25-16-7-9-17(10-8-16)27-18-11-12-19-21(13-18)23-20(14-22(26)24-19)15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,26)
InChIKeyXADUTKSYDKKECX-UHFFFAOYSA-N
XLogP6.11
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-(4-methoxyphenyl)sulfanyl-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione?
The IUPAC name of 7-(4-methoxyphenyl)sulfanyl-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione (CID 10572496) is 7-(4-methoxyphenyl)sulfanyl-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione.
What is the SMILES notation for 7-(4-methoxyphenyl)sulfanyl-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione?
The canonical SMILES for 7-(4-methoxyphenyl)sulfanyl-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione is COc1ccc(Sc2ccc3c(c2)N=C(c2ccccc2)CC(=S)N3)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)sulfanyl-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione?
The InChIKey is XADUTKSYDKKECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2OS2/c1-25-16-7-9-17(10-8-16)27-18-11-12-19-21(13-18)23-20(14-22(26)24-19)15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,26).
What are the key properties of 7-(4-methoxyphenyl)sulfanyl-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione?
7-(4-methoxyphenyl)sulfanyl-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione has a molecular weight of 390.53 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)sulfanyl-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione is sourced from PubChem (CID 10572496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).