1-ethyl-3-[6-(2-ethylimidazol-1-yl)pyrimidin-4-yl]thiourea

C12H16N6S — CID 134156062

IUPAC1-ethyl-3-[6-(2-ethylimidazol-1-yl)pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2ccnc2CC)ncn1
InChIInChI=1S/C12H16N6S/c1-3-10-14-5-6-18(10)11-7-9(15-8-16-11)17-12(19)13-4-2/h5-8H,3-4H2,1-2H3,(H2,13,15,16,17,19)
InChIKeyZGJJNQTWNZRFRO-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.53
Rot. Bonds4

About 1-ethyl-3-[6-(2-ethylimidazol-1-yl)pyrimidin-4-yl]thiourea

1-ethyl-3-[6-(2-ethylimidazol-1-yl)pyrimidin-4-yl]thiourea (PubChem CID 134156062) has the molecular formula C12H16N6S and a molecular weight of 276.37 g/mol. Its IUPAC name is 1-ethyl-3-[6-(2-ethylimidazol-1-yl)pyrimidin-4-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[6-(2-ethylimidazol-1-yl)pyrimidin-4-yl]thiourea
PubChem CID134156062
Molecular FormulaC12H16N6S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name1-ethyl-3-[6-(2-ethylimidazol-1-yl)pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2ccnc2CC)ncn1
InChIInChI=1S/C12H16N6S/c1-3-10-14-5-6-18(10)11-7-9(15-8-16-11)17-12(19)13-4-2/h5-8H,3-4H2,1-2H3,(H2,13,15,16,17,19)
InChIKeyZGJJNQTWNZRFRO-UHFFFAOYSA-N
XLogP1.53
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.53
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-(2-ethylimidazol-1-yl)pyrimidin-4-yl]thiourea?
The IUPAC name of 1-ethyl-3-[6-(2-ethylimidazol-1-yl)pyrimidin-4-yl]thiourea (CID 134156062) is 1-ethyl-3-[6-(2-ethylimidazol-1-yl)pyrimidin-4-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[6-(2-ethylimidazol-1-yl)pyrimidin-4-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[6-(2-ethylimidazol-1-yl)pyrimidin-4-yl]thiourea is CCNC(=S)Nc1cc(-n2ccnc2CC)ncn1.
What is the InChIKey of 1-ethyl-3-[6-(2-ethylimidazol-1-yl)pyrimidin-4-yl]thiourea?
The InChIKey is ZGJJNQTWNZRFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S/c1-3-10-14-5-6-18(10)11-7-9(15-8-16-11)17-12(19)13-4-2/h5-8H,3-4H2,1-2H3,(H2,13,15,16,17,19).
What are the key properties of 1-ethyl-3-[6-(2-ethylimidazol-1-yl)pyrimidin-4-yl]thiourea?
1-ethyl-3-[6-(2-ethylimidazol-1-yl)pyrimidin-4-yl]thiourea has a molecular weight of 276.37 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-(2-ethylimidazol-1-yl)pyrimidin-4-yl]thiourea is sourced from PubChem (CID 134156062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).