3,6-dimethyl-2,5-diphenyl-1,6-dihydro-1,4-diazepine-7-thione

C19H18N2S — CID 3004569

IUPAC3,6-dimethyl-2,5-diphenyl-1,6-dihydro-1,4-diazepine-7-thione
SMILESCC1=C(c2ccccc2)NC(=S)C(C)C(c2ccccc2)=N1
InChIInChI=1S/C19H18N2S/c1-13-17(15-9-5-3-6-10-15)20-14(2)18(21-19(13)22)16-11-7-4-8-12-16/h3-13H,1-2H3,(H,21,22)
InChIKeyKPNGPCJADYPWJW-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.43
Rot. Bonds2

About 3,6-dimethyl-2,5-diphenyl-1,6-dihydro-1,4-diazepine-7-thione

3,6-dimethyl-2,5-diphenyl-1,6-dihydro-1,4-diazepine-7-thione (PubChem CID 3004569) has the molecular formula C19H18N2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3,6-dimethyl-2,5-diphenyl-1,6-dihydro-1,4-diazepine-7-thione.

Molecular Properties

Compound Name3,6-dimethyl-2,5-diphenyl-1,6-dihydro-1,4-diazepine-7-thione
PubChem CID3004569
Molecular FormulaC19H18N2S
Molecular Weight306.43 g/mol
Exact Mass306.12
IUPAC Name3,6-dimethyl-2,5-diphenyl-1,6-dihydro-1,4-diazepine-7-thione
SMILESCC1=C(c2ccccc2)NC(=S)C(C)C(c2ccccc2)=N1
InChIInChI=1S/C19H18N2S/c1-13-17(15-9-5-3-6-10-15)20-14(2)18(21-19(13)22)16-11-7-4-8-12-16/h3-13H,1-2H3,(H,21,22)
InChIKeyKPNGPCJADYPWJW-UHFFFAOYSA-N
XLogP4.43
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2(1H)-Pyrimidinethione, 4,6-diphenyl-
CID 3038178
Rdtpeghsuovagk-uhfffaoysa-
CID 12644474
3,6-Dimethyl-2,5-bis(p-tolyl)-1,6-dihydro-1,4-diazepine-7-thione
CID 3004570
2-Methyl-2,5-diphenyl-2H-imidazol-4(3H)-thion
CID 4432448
[3-(Benzenecarbonothioyl)-4,6-dimethyl-1-aza-3-azonia-2$l^{2}-palladacyclohexa-3,5-dien-1-yl]-phenyl-methanethione
CID 9579025
3-(2-Methylphenyl)-6-(4-methylphenyl)-2-pyrazinethiol
CID 3346476
5-amino-4,6-diphenyl-1H-pyrimidine-2-thione
CID 134946748
4,4-Dimethyl-2,6-diphenyl-2-(2-methyl-1-propenyl)-tetrahydropyrimidine
CID 139065652
3-(4-fluorophenyl)-5,6-dimethyl-1H-pyrazine-2-thione
CID 106514546
3-(3-fluorophenyl)-5,6-dimethyl-1H-pyrazine-2-thione
CID 106515433
3-(2-fluorophenyl)-5,6-dimethyl-1H-pyrazine-2-thione
CID 106516315
3,6-bis(4-methylphenyl)-1H-pyrazine-2-thione
CID 4173629

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2,5-diphenyl-1,6-dihydro-1,4-diazepine-7-thione?
The IUPAC name of 3,6-dimethyl-2,5-diphenyl-1,6-dihydro-1,4-diazepine-7-thione (CID 3004569) is 3,6-dimethyl-2,5-diphenyl-1,6-dihydro-1,4-diazepine-7-thione.
What is the SMILES notation for 3,6-dimethyl-2,5-diphenyl-1,6-dihydro-1,4-diazepine-7-thione?
The canonical SMILES for 3,6-dimethyl-2,5-diphenyl-1,6-dihydro-1,4-diazepine-7-thione is CC1=C(c2ccccc2)NC(=S)C(C)C(c2ccccc2)=N1.
What is the InChIKey of 3,6-dimethyl-2,5-diphenyl-1,6-dihydro-1,4-diazepine-7-thione?
The InChIKey is KPNGPCJADYPWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2S/c1-13-17(15-9-5-3-6-10-15)20-14(2)18(21-19(13)22)16-11-7-4-8-12-16/h3-13H,1-2H3,(H,21,22).
What are the key properties of 3,6-dimethyl-2,5-diphenyl-1,6-dihydro-1,4-diazepine-7-thione?
3,6-dimethyl-2,5-diphenyl-1,6-dihydro-1,4-diazepine-7-thione has a molecular weight of 306.43 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2,5-diphenyl-1,6-dihydro-1,4-diazepine-7-thione is sourced from PubChem (CID 3004569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).