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

C11H11N3O2S — CID 122188614

IUPAC6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCC1=CC(c2ccc([N+](=O)[O-])cc2)NC(=S)N1
InChIInChI=1S/C11H11N3O2S/c1-7-6-10(13-11(17)12-7)8-2-4-9(5-3-8)14(15)16/h2-6,10H,1H3,(H2,12,13,17)
InChIKeyUQYDGGZNJDLQII-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.02
Rot. Bonds2

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

6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 122188614) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID122188614
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCC1=CC(c2ccc([N+](=O)[O-])cc2)NC(=S)N1
InChIInChI=1S/C11H11N3O2S/c1-7-6-10(13-11(17)12-7)8-2-4-9(5-3-8)14(15)16/h2-6,10H,1H3,(H2,12,13,17)
InChIKeyUQYDGGZNJDLQII-UHFFFAOYSA-N
XLogP2.02
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of 6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione (CID 122188614) is 6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for 6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione is CC1=CC(c2ccc([N+](=O)[O-])cc2)NC(=S)N1.
What is the InChIKey of 6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is UQYDGGZNJDLQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-7-6-10(13-11(17)12-7)8-2-4-9(5-3-8)14(15)16/h2-6,10H,1H3,(H2,12,13,17).
What are the key properties of 6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 249.30 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 122188614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).