(5S)-5-(4-methylphenyl)-2-oxo-N-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbothioamide

C23H21N3OS — CID 95789617

IUPAC(5S)-5-(4-methylphenyl)-2-oxo-N-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbothioamide
SMILESCc1ccc([C@H]2c3ccccc3NC(=O)CN2C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C23H21N3OS/c1-16-11-13-17(14-12-16)22-19-9-5-6-10-20(19)25-21(27)15-26(22)23(28)24-18-7-3-2-4-8-18/h2-14,22H,15H2,1H3,(H,24,28)(H,25,27)/t22-/m0/s1
InChIKeyDNGCTHQTJBNJHI-QFIPXVFZSA-N
MW387.51 g/mol
LogP4.74
Rot. Bonds2

About (5S)-5-(4-methylphenyl)-2-oxo-N-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbothioamide

(5S)-5-(4-methylphenyl)-2-oxo-N-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbothioamide (PubChem CID 95789617) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is (5S)-5-(4-methylphenyl)-2-oxo-N-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbothioamide.

Molecular Properties

Compound Name(5S)-5-(4-methylphenyl)-2-oxo-N-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbothioamide
PubChem CID95789617
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name(5S)-5-(4-methylphenyl)-2-oxo-N-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbothioamide
SMILESCc1ccc([C@H]2c3ccccc3NC(=O)CN2C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C23H21N3OS/c1-16-11-13-17(14-12-16)22-19-9-5-6-10-20(19)25-21(27)15-26(22)23(28)24-18-7-3-2-4-8-18/h2-14,22H,15H2,1H3,(H,24,28)(H,25,27)/t22-/m0/s1
InChIKeyDNGCTHQTJBNJHI-QFIPXVFZSA-N
XLogP4.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.74
H-Bond Donors ≤ 52
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 (5S)-5-(4-methylphenyl)-2-oxo-N-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbothioamide?
The IUPAC name of (5S)-5-(4-methylphenyl)-2-oxo-N-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbothioamide (CID 95789617) is (5S)-5-(4-methylphenyl)-2-oxo-N-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbothioamide.
What is the SMILES notation for (5S)-5-(4-methylphenyl)-2-oxo-N-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbothioamide?
The canonical SMILES for (5S)-5-(4-methylphenyl)-2-oxo-N-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbothioamide is Cc1ccc([C@H]2c3ccccc3NC(=O)CN2C(=S)Nc2ccccc2)cc1.
What is the InChIKey of (5S)-5-(4-methylphenyl)-2-oxo-N-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbothioamide?
The InChIKey is DNGCTHQTJBNJHI-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-16-11-13-17(14-12-16)22-19-9-5-6-10-20(19)25-21(27)15-26(22)23(28)24-18-7-3-2-4-8-18/h2-14,22H,15H2,1H3,(H,24,28)(H,25,27)/t22-/m0/s1.
What are the key properties of (5S)-5-(4-methylphenyl)-2-oxo-N-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbothioamide?
(5S)-5-(4-methylphenyl)-2-oxo-N-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbothioamide has a molecular weight of 387.51 g/mol, XLogP of 4.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-methylphenyl)-2-oxo-N-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbothioamide is sourced from PubChem (CID 95789617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).