4-[2-(2,4-dinitrophenyl)hydrazinyl]-6-methyl-1,3-diazinane-2-thione

C11H14N6O4S — CID 3133642

IUPAC4-[2-(2,4-dinitrophenyl)hydrazinyl]-6-methyl-1,3-diazinane-2-thione
SMILESCC1CC(NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])NC(=S)N1
InChIInChI=1S/C11H14N6O4S/c1-6-4-10(13-11(22)12-6)15-14-8-3-2-7(16(18)19)5-9(8)17(20)21/h2-3,5-6,10,14-15H,4H2,1H3,(H2,12,13,22)
InChIKeyNSEZPKCKNUNQKV-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.00
Rot. Bonds5

About 4-[2-(2,4-dinitrophenyl)hydrazinyl]-6-methyl-1,3-diazinane-2-thione

4-[2-(2,4-dinitrophenyl)hydrazinyl]-6-methyl-1,3-diazinane-2-thione (PubChem CID 3133642) has the molecular formula C11H14N6O4S and a molecular weight of 326.34 g/mol. Its IUPAC name is 4-[2-(2,4-dinitrophenyl)hydrazinyl]-6-methyl-1,3-diazinane-2-thione.

Molecular Properties

Compound Name4-[2-(2,4-dinitrophenyl)hydrazinyl]-6-methyl-1,3-diazinane-2-thione
PubChem CID3133642
Molecular FormulaC11H14N6O4S
Molecular Weight326.34 g/mol
Exact Mass326.08
IUPAC Name4-[2-(2,4-dinitrophenyl)hydrazinyl]-6-methyl-1,3-diazinane-2-thione
SMILESCC1CC(NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])NC(=S)N1
InChIInChI=1S/C11H14N6O4S/c1-6-4-10(13-11(22)12-6)15-14-8-3-2-7(16(18)19)5-9(8)17(20)21/h2-3,5-6,10,14-15H,4H2,1H3,(H2,12,13,22)
InChIKeyNSEZPKCKNUNQKV-UHFFFAOYSA-N
XLogP1.00
TPSA134.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[2-(2,4-dinitrophenyl)hydrazinyl]-6-methyl-1,3-diazinane-2-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

2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 4369988
1-Methyl-3-(2-nitroanilino)thiourea
CID 4255123
1-(4-Nitroanilino)-3-prop-2-enylthiourea
CID 3837380
2-(2,4-dinitrophenyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)hydrazinecarbothioamide
CID 5200073
1-(2,4-Dinitrophenyl)-4-phenyl-3-thiosemicarbazide
CID 4052825
1-(2,4-Dinitrophenyl)thiosemicarbazide
CID 132963250
1-[(2,4-dinitrophenyl)amino]-3,4-dihydro-4,4,6-trimethyl-1H-pyrimidine-2-thione
CID 3016272
1-Methyl-3-(3-nitroanilino)thiourea
CID 4688607
N-benzyl-2-(2,4-dinitrophenyl)hydrazinecarbothioamide
CID 8657120
N-(2,4-dinitrophenyl)piperidin-1-amine
CID 12318726
4,5-Dimethyl-1-(4-nitroanilino)imidazolidine-2-thione
CID 134985691
N-methyl-N-(2,4-dinitrophenyl)-hydrazinecarbothioamide
CID 162393187

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dinitrophenyl)hydrazinyl]-6-methyl-1,3-diazinane-2-thione?
The IUPAC name of 4-[2-(2,4-dinitrophenyl)hydrazinyl]-6-methyl-1,3-diazinane-2-thione (CID 3133642) is 4-[2-(2,4-dinitrophenyl)hydrazinyl]-6-methyl-1,3-diazinane-2-thione.
What is the SMILES notation for 4-[2-(2,4-dinitrophenyl)hydrazinyl]-6-methyl-1,3-diazinane-2-thione?
The canonical SMILES for 4-[2-(2,4-dinitrophenyl)hydrazinyl]-6-methyl-1,3-diazinane-2-thione is CC1CC(NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])NC(=S)N1.
What is the InChIKey of 4-[2-(2,4-dinitrophenyl)hydrazinyl]-6-methyl-1,3-diazinane-2-thione?
The InChIKey is NSEZPKCKNUNQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O4S/c1-6-4-10(13-11(22)12-6)15-14-8-3-2-7(16(18)19)5-9(8)17(20)21/h2-3,5-6,10,14-15H,4H2,1H3,(H2,12,13,22).
What are the key properties of 4-[2-(2,4-dinitrophenyl)hydrazinyl]-6-methyl-1,3-diazinane-2-thione?
4-[2-(2,4-dinitrophenyl)hydrazinyl]-6-methyl-1,3-diazinane-2-thione has a molecular weight of 326.34 g/mol, XLogP of 1.00, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dinitrophenyl)hydrazinyl]-6-methyl-1,3-diazinane-2-thione is sourced from PubChem (CID 3133642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).