3-(2,4-dinitroanilino)-4,6,6-trimethyl-1H-pyrimidine-2-thione

C13H15N5O4S — CID 3016272

IUPAC3-(2,4-dinitroanilino)-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O4S/c1-8-7-13(2,3)14-12(23)16(8)15-10-5-4-9(17(19)20)6-11(10)18(21)22/h4-7,15H,1-3H3,(H,14,23)
InChIKeyFWWYONOMBQNHDI-UHFFFAOYSA-N
MW337.36 g/mol
LogP2.70
Rot. Bonds4

About 3-(2,4-dinitroanilino)-4,6,6-trimethyl-1H-pyrimidine-2-thione

3-(2,4-dinitroanilino)-4,6,6-trimethyl-1H-pyrimidine-2-thione (PubChem CID 3016272) has the molecular formula C13H15N5O4S and a molecular weight of 337.36 g/mol. Its IUPAC name is 3-(2,4-dinitroanilino)-4,6,6-trimethyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name3-(2,4-dinitroanilino)-4,6,6-trimethyl-1H-pyrimidine-2-thione
PubChem CID3016272
Molecular FormulaC13H15N5O4S
Molecular Weight337.36 g/mol
Exact Mass337.08
IUPAC Name3-(2,4-dinitroanilino)-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O4S/c1-8-7-13(2,3)14-12(23)16(8)15-10-5-4-9(17(19)20)6-11(10)18(21)22/h4-7,15H,1-3H3,(H,14,23)
InChIKeyFWWYONOMBQNHDI-UHFFFAOYSA-N
XLogP2.70
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 4369988
1-Methyl-3-(2-nitroanilino)thiourea
CID 4255123
1-(2,4-Dinitrophenyl)-4-phenyl-3-thiosemicarbazide
CID 4052825
1-(2',4'-Dinitroaminophenyl)-4,4,6-trimethyl-1,4-dihydropyrimidine-2-thiol
CID 91248408
2-(2,4-Dinitrophenyl)-1,1-dimethylhydrazine
CID 12318724
1-(2,4-Dinitrophenyl)thiosemicarbazide
CID 132963250
1-Methyl-3-(3-nitroanilino)thiourea
CID 4688607
N-benzyl-2-(2,4-dinitrophenyl)hydrazinecarbothioamide
CID 8657120
Tert-butylimino-(2-nitramido-5-nitrophenyl)-oxidoazanium
CID 11380541
methyl N-(2,4-dinitroanilino)carbamodithioate
CID 85942630
4,4-Dimethyl-5-methylidene-1-(4-nitroanilino)imidazolidine-2-thione
CID 134924211
1-Amino-1-(2,4-dinitrophenylhydrazinyl)-2,2-dinitroethylene
CID 139593827

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitroanilino)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The IUPAC name of 3-(2,4-dinitroanilino)-4,6,6-trimethyl-1H-pyrimidine-2-thione (CID 3016272) is 3-(2,4-dinitroanilino)-4,6,6-trimethyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 3-(2,4-dinitroanilino)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The canonical SMILES for 3-(2,4-dinitroanilino)-4,6,6-trimethyl-1H-pyrimidine-2-thione is CC1=CC(C)(C)NC(=S)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-(2,4-dinitroanilino)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The InChIKey is FWWYONOMBQNHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4S/c1-8-7-13(2,3)14-12(23)16(8)15-10-5-4-9(17(19)20)6-11(10)18(21)22/h4-7,15H,1-3H3,(H,14,23).
What are the key properties of 3-(2,4-dinitroanilino)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
3-(2,4-dinitroanilino)-4,6,6-trimethyl-1H-pyrimidine-2-thione has a molecular weight of 337.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitroanilino)-4,6,6-trimethyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 3016272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).