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

C13H15N3O2S — CID 3006143

IUPAC4,6,6-trimethyl-3-(4-nitrophenyl)-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N3O2S/c1-9-8-13(2,3)14-12(19)15(9)10-4-6-11(7-5-10)16(17)18/h4-8H,1-3H3,(H,14,19)
InChIKeyCPIHDWICCAVJDB-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.97
Rot. Bonds2

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

4,6,6-trimethyl-3-(4-nitrophenyl)-1H-pyrimidine-2-thione (PubChem CID 3006143) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4,6,6-trimethyl-3-(4-nitrophenyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4,6,6-trimethyl-3-(4-nitrophenyl)-1H-pyrimidine-2-thione
PubChem CID3006143
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4,6,6-trimethyl-3-(4-nitrophenyl)-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N3O2S/c1-9-8-13(2,3)14-12(19)15(9)10-4-6-11(7-5-10)16(17)18/h4-8H,1-3H3,(H,14,19)
InChIKeyCPIHDWICCAVJDB-UHFFFAOYSA-N
XLogP2.97
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Amoscanate
CID 33488
Amocarzine
CID 5464102
4,5,6-trimethyl-1-phenyl-3,4-dihydropyrimidine-2(1H)-thione
CID 768560
1-(4-Nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 2878808
AK-968/41026801
CID 2896320
N-(4-nitrophenyl)-4-phenylpiperazine-1-carbothioamide
CID 2897715
1-Methyl-3-(4-nitrophenyl)thiourea
CID 2957676
3,4-Dihydro-1-(4-dimethylaminophenyl)-4,4,6-trimethyl-2-pyrimidinethiol
CID 3003531
Urea, 1-allyl-3-(m-nitrophenyl)-2-thio-
CID 3034557
1-(4-Nitrophenyl)-3-phenylurea
CID 233601
1,1-Diethyl-3-(4-nitrophenyl)urea
CID 270326
(p-Nitrophenyl)thiourea
CID 2760234

Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-3-(4-nitrophenyl)-1H-pyrimidine-2-thione?
The IUPAC name of 4,6,6-trimethyl-3-(4-nitrophenyl)-1H-pyrimidine-2-thione (CID 3006143) is 4,6,6-trimethyl-3-(4-nitrophenyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 4,6,6-trimethyl-3-(4-nitrophenyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 4,6,6-trimethyl-3-(4-nitrophenyl)-1H-pyrimidine-2-thione is CC1=CC(C)(C)NC(=S)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4,6,6-trimethyl-3-(4-nitrophenyl)-1H-pyrimidine-2-thione?
The InChIKey is CPIHDWICCAVJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-9-8-13(2,3)14-12(19)15(9)10-4-6-11(7-5-10)16(17)18/h4-8H,1-3H3,(H,14,19).
What are the key properties of 4,6,6-trimethyl-3-(4-nitrophenyl)-1H-pyrimidine-2-thione?
4,6,6-trimethyl-3-(4-nitrophenyl)-1H-pyrimidine-2-thione has a molecular weight of 277.35 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-3-(4-nitrophenyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 3006143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).