1-ethyl-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)thiourea

C11H14N6S — CID 134151972

IUPAC1-ethyl-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)thiourea
SMILESCCNC(=S)Nc1cc(-n2ccnc2)nc(C)n1
InChIInChI=1S/C11H14N6S/c1-3-13-11(18)16-9-6-10(15-8(2)14-9)17-5-4-12-7-17/h4-7H,3H2,1-2H3,(H2,13,14,15,16,18)
InChIKeyXMPPEPACOWXGMW-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.28
Rot. Bonds3

About 1-ethyl-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)thiourea

1-ethyl-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)thiourea (PubChem CID 134151972) has the molecular formula C11H14N6S and a molecular weight of 262.34 g/mol. Its IUPAC name is 1-ethyl-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)thiourea
PubChem CID134151972
Molecular FormulaC11H14N6S
Molecular Weight262.34 g/mol
Exact Mass262.10
IUPAC Name1-ethyl-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)thiourea
SMILESCCNC(=S)Nc1cc(-n2ccnc2)nc(C)n1
InChIInChI=1S/C11H14N6S/c1-3-13-11(18)16-9-6-10(15-8(2)14-9)17-5-4-12-7-17/h4-7H,3H2,1-2H3,(H2,13,14,15,16,18)
InChIKeyXMPPEPACOWXGMW-UHFFFAOYSA-N
XLogP1.28
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.28
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-yl-2-methylpyrimidin-4-yl)thiourea?
The IUPAC name of 1-ethyl-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)thiourea (CID 134151972) is 1-ethyl-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)thiourea.
What is the SMILES notation for 1-ethyl-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)thiourea?
The canonical SMILES for 1-ethyl-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)thiourea is CCNC(=S)Nc1cc(-n2ccnc2)nc(C)n1.
What is the InChIKey of 1-ethyl-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)thiourea?
The InChIKey is XMPPEPACOWXGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6S/c1-3-13-11(18)16-9-6-10(15-8(2)14-9)17-5-4-12-7-17/h4-7H,3H2,1-2H3,(H2,13,14,15,16,18).
What are the key properties of 1-ethyl-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)thiourea?
1-ethyl-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)thiourea has a molecular weight of 262.34 g/mol, XLogP of 1.28, 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-yl-2-methylpyrimidin-4-yl)thiourea is sourced from PubChem (CID 134151972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).