3,6-dimethyl-2,5-bis(4-methylphenyl)-1,6-dihydro-1,4-diazepine-7-thione

C21H22N2S — CID 3004570

IUPAC3,6-dimethyl-2,5-bis(4-methylphenyl)-1,6-dihydro-1,4-diazepine-7-thione
SMILESCC1=C(c2ccc(C)cc2)NC(=S)C(C)C(c2ccc(C)cc2)=N1
InChIInChI=1S/C21H22N2S/c1-13-5-9-17(10-6-13)19-15(3)21(24)23-20(16(4)22-19)18-11-7-14(2)8-12-18/h5-12,15H,1-4H3,(H,23,24)
InChIKeyDPBJTXPZRKQNTD-UHFFFAOYSA-N
MW334.49 g/mol
LogP5.05
Rot. Bonds2

About 3,6-dimethyl-2,5-bis(4-methylphenyl)-1,6-dihydro-1,4-diazepine-7-thione

3,6-dimethyl-2,5-bis(4-methylphenyl)-1,6-dihydro-1,4-diazepine-7-thione (PubChem CID 3004570) has the molecular formula C21H22N2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 3,6-dimethyl-2,5-bis(4-methylphenyl)-1,6-dihydro-1,4-diazepine-7-thione.

Molecular Properties

Compound Name3,6-dimethyl-2,5-bis(4-methylphenyl)-1,6-dihydro-1,4-diazepine-7-thione
PubChem CID3004570
Molecular FormulaC21H22N2S
Molecular Weight334.49 g/mol
Exact Mass334.15
IUPAC Name3,6-dimethyl-2,5-bis(4-methylphenyl)-1,6-dihydro-1,4-diazepine-7-thione
SMILESCC1=C(c2ccc(C)cc2)NC(=S)C(C)C(c2ccc(C)cc2)=N1
InChIInChI=1S/C21H22N2S/c1-13-5-9-17(10-6-13)19-15(3)21(24)23-20(16(4)22-19)18-11-7-14(2)8-12-18/h5-12,15H,1-4H3,(H,23,24)
InChIKeyDPBJTXPZRKQNTD-UHFFFAOYSA-N
XLogP5.05
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.49
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,6-dimethyl-2,5-bis(4-methylphenyl)-1,6-dihydro-1,4-diazepine-7-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione
CID 12005148
2(1H)-Pyrimidinethione, 4,6-diphenyl-
CID 3038178
2-Methyl-2,5-diphenyl-2H-imidazol-4(3H)-thion
CID 4432448
3,6-Dimethyl-2,5-diphenyl-1,6-dihydro-1,4-diazepine-7-thione
CID 3004569
4-(4-fluorophenyl)-6-(4-methylphenyl)-1H-pyrimidine-2-thione
CID 15466362
3-(2-Methylphenyl)-6-(4-methylphenyl)-2-pyrazinethiol
CID 3346476
4-(4-Methylphenyl)-1,3-dihydro-1,5-benzodiazepine-2-thione
CID 12440678
5-amino-4,6-diphenyl-1H-pyrimidine-2-thione
CID 134946748
5,6-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazine-2-thione
CID 106514663
3-(3-fluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione
CID 106520300
3-(2,3-difluoro-4-methylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione
CID 107516796
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-bis(4-methylphenyl)-1,6-dihydro-1,4-diazepine-7-thione?
The IUPAC name of 3,6-dimethyl-2,5-bis(4-methylphenyl)-1,6-dihydro-1,4-diazepine-7-thione (CID 3004570) is 3,6-dimethyl-2,5-bis(4-methylphenyl)-1,6-dihydro-1,4-diazepine-7-thione.
What is the SMILES notation for 3,6-dimethyl-2,5-bis(4-methylphenyl)-1,6-dihydro-1,4-diazepine-7-thione?
The canonical SMILES for 3,6-dimethyl-2,5-bis(4-methylphenyl)-1,6-dihydro-1,4-diazepine-7-thione is CC1=C(c2ccc(C)cc2)NC(=S)C(C)C(c2ccc(C)cc2)=N1.
What is the InChIKey of 3,6-dimethyl-2,5-bis(4-methylphenyl)-1,6-dihydro-1,4-diazepine-7-thione?
The InChIKey is DPBJTXPZRKQNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2S/c1-13-5-9-17(10-6-13)19-15(3)21(24)23-20(16(4)22-19)18-11-7-14(2)8-12-18/h5-12,15H,1-4H3,(H,23,24).
What are the key properties of 3,6-dimethyl-2,5-bis(4-methylphenyl)-1,6-dihydro-1,4-diazepine-7-thione?
3,6-dimethyl-2,5-bis(4-methylphenyl)-1,6-dihydro-1,4-diazepine-7-thione has a molecular weight of 334.49 g/mol, XLogP of 5.05, 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-bis(4-methylphenyl)-1,6-dihydro-1,4-diazepine-7-thione is sourced from PubChem (CID 3004570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).