1-ethyl-3-(6-imidazol-1-ylpyrimidin-4-yl)thiourea

C10H12N6S — CID 134150613

IUPAC1-ethyl-3-(6-imidazol-1-ylpyrimidin-4-yl)thiourea
SMILESCCNC(=S)Nc1cc(-n2ccnc2)ncn1
InChIInChI=1S/C10H12N6S/c1-2-12-10(17)15-8-5-9(14-6-13-8)16-4-3-11-7-16/h3-7H,2H2,1H3,(H2,12,13,14,15,17)
InChIKeyURCIYBUGVZJPIA-UHFFFAOYSA-N
MW248.32 g/mol
LogP0.97
Rot. Bonds3

About 1-ethyl-3-(6-imidazol-1-ylpyrimidin-4-yl)thiourea

1-ethyl-3-(6-imidazol-1-ylpyrimidin-4-yl)thiourea (PubChem CID 134150613) has the molecular formula C10H12N6S and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-ethyl-3-(6-imidazol-1-ylpyrimidin-4-yl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(6-imidazol-1-ylpyrimidin-4-yl)thiourea
PubChem CID134150613
Molecular FormulaC10H12N6S
Molecular Weight248.32 g/mol
Exact Mass248.08
IUPAC Name1-ethyl-3-(6-imidazol-1-ylpyrimidin-4-yl)thiourea
SMILESCCNC(=S)Nc1cc(-n2ccnc2)ncn1
InChIInChI=1S/C10H12N6S/c1-2-12-10(17)15-8-5-9(14-6-13-8)16-4-3-11-7-16/h3-7H,2H2,1H3,(H2,12,13,14,15,17)
InChIKeyURCIYBUGVZJPIA-UHFFFAOYSA-N
XLogP0.97
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.97
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-ethyl-3-(6-imidazol-1-ylpyrimidin-4-yl)thiourea?
The IUPAC name of 1-ethyl-3-(6-imidazol-1-ylpyrimidin-4-yl)thiourea (CID 134150613) is 1-ethyl-3-(6-imidazol-1-ylpyrimidin-4-yl)thiourea.
What is the SMILES notation for 1-ethyl-3-(6-imidazol-1-ylpyrimidin-4-yl)thiourea?
The canonical SMILES for 1-ethyl-3-(6-imidazol-1-ylpyrimidin-4-yl)thiourea is CCNC(=S)Nc1cc(-n2ccnc2)ncn1.
What is the InChIKey of 1-ethyl-3-(6-imidazol-1-ylpyrimidin-4-yl)thiourea?
The InChIKey is URCIYBUGVZJPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6S/c1-2-12-10(17)15-8-5-9(14-6-13-8)16-4-3-11-7-16/h3-7H,2H2,1H3,(H2,12,13,14,15,17).
What are the key properties of 1-ethyl-3-(6-imidazol-1-ylpyrimidin-4-yl)thiourea?
1-ethyl-3-(6-imidazol-1-ylpyrimidin-4-yl)thiourea has a molecular weight of 248.32 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(6-imidazol-1-ylpyrimidin-4-yl)thiourea is sourced from PubChem (CID 134150613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).