1-(4,6-dimethoxypyrimidin-2-yl)-3-(4-fluorophenyl)thiourea

C13H13FN4O2S — CID 972330

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-(4-fluorophenyl)thiourea
SMILESCOc1cc(OC)nc(NC(=S)Nc2ccc(F)cc2)n1
InChIInChI=1S/C13H13FN4O2S/c1-19-10-7-11(20-2)17-12(16-10)18-13(21)15-9-5-3-8(14)4-6-9/h3-7H,1-2H3,(H2,15,16,17,18,21)
InChIKeyPPFTVFZMLNPMLZ-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.44
Rot. Bonds4

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-(4-fluorophenyl)thiourea

1-(4,6-dimethoxypyrimidin-2-yl)-3-(4-fluorophenyl)thiourea (PubChem CID 972330) has the molecular formula C13H13FN4O2S and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-(4-fluorophenyl)thiourea
PubChem CID972330
Molecular FormulaC13H13FN4O2S
Molecular Weight308.34 g/mol
Exact Mass308.07
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-(4-fluorophenyl)thiourea
SMILESCOc1cc(OC)nc(NC(=S)Nc2ccc(F)cc2)n1
InChIInChI=1S/C13H13FN4O2S/c1-19-10-7-11(20-2)17-12(16-10)18-13(21)15-9-5-3-8(14)4-6-9/h3-7H,1-2H3,(H2,15,16,17,18,21)
InChIKeyPPFTVFZMLNPMLZ-UHFFFAOYSA-N
XLogP2.44
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-(4-fluorophenyl)thiourea (CID 972330) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-(4-fluorophenyl)thiourea is COc1cc(OC)nc(NC(=S)Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-(4-fluorophenyl)thiourea?
The InChIKey is PPFTVFZMLNPMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2S/c1-19-10-7-11(20-2)17-12(16-10)18-13(21)15-9-5-3-8(14)4-6-9/h3-7H,1-2H3,(H2,15,16,17,18,21).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-(4-fluorophenyl)thiourea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-(4-fluorophenyl)thiourea has a molecular weight of 308.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 972330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).