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

C10H11IN6S — CID 134143521

IUPAC1-ethyl-3-[6-(4-iodoimidazol-1-yl)pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(I)c2)ncn1
InChIInChI=1S/C10H11IN6S/c1-2-12-10(18)16-8-3-9(14-5-13-8)17-4-7(11)15-6-17/h3-6H,2H2,1H3,(H2,12,13,14,16,18)
InChIKeyJSINBKZHRJZTIM-UHFFFAOYSA-N
MW374.21 g/mol
LogP1.57
Rot. Bonds3

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

1-ethyl-3-[6-(4-iodoimidazol-1-yl)pyrimidin-4-yl]thiourea (PubChem CID 134143521) has the molecular formula C10H11IN6S and a molecular weight of 374.21 g/mol. Its IUPAC name is 1-ethyl-3-[6-(4-iodoimidazol-1-yl)pyrimidin-4-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[6-(4-iodoimidazol-1-yl)pyrimidin-4-yl]thiourea
PubChem CID134143521
Molecular FormulaC10H11IN6S
Molecular Weight374.21 g/mol
Exact Mass373.98
IUPAC Name1-ethyl-3-[6-(4-iodoimidazol-1-yl)pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(I)c2)ncn1
InChIInChI=1S/C10H11IN6S/c1-2-12-10(18)16-8-3-9(14-5-13-8)17-4-7(11)15-6-17/h3-6H,2H2,1H3,(H2,12,13,14,16,18)
InChIKeyJSINBKZHRJZTIM-UHFFFAOYSA-N
XLogP1.57
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-iodoimidazol-1-yl)pyrimidin-4-yl]thiourea?
The IUPAC name of 1-ethyl-3-[6-(4-iodoimidazol-1-yl)pyrimidin-4-yl]thiourea (CID 134143521) is 1-ethyl-3-[6-(4-iodoimidazol-1-yl)pyrimidin-4-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[6-(4-iodoimidazol-1-yl)pyrimidin-4-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[6-(4-iodoimidazol-1-yl)pyrimidin-4-yl]thiourea is CCNC(=S)Nc1cc(-n2cnc(I)c2)ncn1.
What is the InChIKey of 1-ethyl-3-[6-(4-iodoimidazol-1-yl)pyrimidin-4-yl]thiourea?
The InChIKey is JSINBKZHRJZTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN6S/c1-2-12-10(18)16-8-3-9(14-5-13-8)17-4-7(11)15-6-17/h3-6H,2H2,1H3,(H2,12,13,14,16,18).
What are the key properties of 1-ethyl-3-[6-(4-iodoimidazol-1-yl)pyrimidin-4-yl]thiourea?
1-ethyl-3-[6-(4-iodoimidazol-1-yl)pyrimidin-4-yl]thiourea has a molecular weight of 374.21 g/mol, XLogP of 1.57, 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-(4-iodoimidazol-1-yl)pyrimidin-4-yl]thiourea is sourced from PubChem (CID 134143521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).