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

C16H14N2S2 — CID 12612376

IUPAC7-methylsulfanyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCSc1ccc2c(c1)C(c1ccccc1)=NCC(=S)N2
InChIInChI=1S/C16H14N2S2/c1-20-12-7-8-14-13(9-12)16(17-10-15(19)18-14)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,19)
InChIKeyNCLRNGBWLTYQFJ-UHFFFAOYSA-N
MW298.44 g/mol
LogP4.00
Rot. Bonds2

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

7-methylsulfanyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 12612376) has the molecular formula C16H14N2S2 and a molecular weight of 298.44 g/mol. Its IUPAC name is 7-methylsulfanyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name7-methylsulfanyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID12612376
Molecular FormulaC16H14N2S2
Molecular Weight298.44 g/mol
Exact Mass298.06
IUPAC Name7-methylsulfanyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCSc1ccc2c(c1)C(c1ccccc1)=NCC(=S)N2
InChIInChI=1S/C16H14N2S2/c1-20-12-7-8-14-13(9-12)16(17-10-15(19)18-14)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,19)
InChIKeyNCLRNGBWLTYQFJ-UHFFFAOYSA-N
XLogP4.00
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414144
2H-1,4-Benzodiazepine-2-thione, 1,3-dihydro-7-methyl-5-phenyl-
CID 5377745
1,3-Dihydro-7-(methylsulfinyl)-5-phenyl-2H-1,4-benzodiazepin-2-one
CID 12946588
1,3-Dihydro-7-(methylthio)-5-phenyl-2H-1,4-benzodiazepin-2-one
CID 23275450
5-Phenyl-1,3-dihydro-2H-1,4-benzodiazepine-2-thione
CID 2802905
1,3-dihydro-5-(o-fluorophenyl)-2H-1,4-benzodiazepine-2-thione
CID 9838314
7-Methylsulfonyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 15556565
7-Ethylsulfanyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 44320842
7-Butylsulfanyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 44320824
(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 145966943
7-Amino-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 145970758
7-iodo-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepine-2-thione
CID 13914872

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 7-methylsulfanyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 12612376) is 7-methylsulfanyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 7-methylsulfanyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 7-methylsulfanyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione is CSc1ccc2c(c1)C(c1ccccc1)=NCC(=S)N2.
What is the InChIKey of 7-methylsulfanyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is NCLRNGBWLTYQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S2/c1-20-12-7-8-14-13(9-12)16(17-10-15(19)18-14)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 7-methylsulfanyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
7-methylsulfanyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 298.44 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 12612376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).