1-ethyl-3-[6-(4-formylimidazol-1-yl)pyrimidin-4-yl]thiourea

C11H12N6OS — CID 134133669

IUPAC1-ethyl-3-[6-(4-formylimidazol-1-yl)pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(C=O)c2)ncn1
InChIInChI=1S/C11H12N6OS/c1-2-12-11(19)16-9-3-10(14-6-13-9)17-4-8(5-18)15-7-17/h3-7H,2H2,1H3,(H2,12,13,14,16,19)
InChIKeyJZFQUSMUXLOPQL-UHFFFAOYSA-N
MW276.32 g/mol
LogP0.78
Rot. Bonds4

About 1-ethyl-3-[6-(4-formylimidazol-1-yl)pyrimidin-4-yl]thiourea

1-ethyl-3-[6-(4-formylimidazol-1-yl)pyrimidin-4-yl]thiourea (PubChem CID 134133669) has the molecular formula C11H12N6OS and a molecular weight of 276.32 g/mol. Its IUPAC name is 1-ethyl-3-[6-(4-formylimidazol-1-yl)pyrimidin-4-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[6-(4-formylimidazol-1-yl)pyrimidin-4-yl]thiourea
PubChem CID134133669
Molecular FormulaC11H12N6OS
Molecular Weight276.32 g/mol
Exact Mass276.08
IUPAC Name1-ethyl-3-[6-(4-formylimidazol-1-yl)pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(C=O)c2)ncn1
InChIInChI=1S/C11H12N6OS/c1-2-12-11(19)16-9-3-10(14-6-13-9)17-4-8(5-18)15-7-17/h3-7H,2H2,1H3,(H2,12,13,14,16,19)
InChIKeyJZFQUSMUXLOPQL-UHFFFAOYSA-N
XLogP0.78
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(4-formylimidazol-1-yl)pyrimidin-4-yl]thiourea?
The IUPAC name of 1-ethyl-3-[6-(4-formylimidazol-1-yl)pyrimidin-4-yl]thiourea (CID 134133669) is 1-ethyl-3-[6-(4-formylimidazol-1-yl)pyrimidin-4-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[6-(4-formylimidazol-1-yl)pyrimidin-4-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[6-(4-formylimidazol-1-yl)pyrimidin-4-yl]thiourea is CCNC(=S)Nc1cc(-n2cnc(C=O)c2)ncn1.
What is the InChIKey of 1-ethyl-3-[6-(4-formylimidazol-1-yl)pyrimidin-4-yl]thiourea?
The InChIKey is JZFQUSMUXLOPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6OS/c1-2-12-11(19)16-9-3-10(14-6-13-9)17-4-8(5-18)15-7-17/h3-7H,2H2,1H3,(H2,12,13,14,16,19).
What are the key properties of 1-ethyl-3-[6-(4-formylimidazol-1-yl)pyrimidin-4-yl]thiourea?
1-ethyl-3-[6-(4-formylimidazol-1-yl)pyrimidin-4-yl]thiourea has a molecular weight of 276.32 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-(4-formylimidazol-1-yl)pyrimidin-4-yl]thiourea is sourced from PubChem (CID 134133669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).