1-[6-(4-chloroimidazol-1-yl)pyrimidin-4-yl]-3-ethylthiourea

C10H11ClN6S — CID 134148296

IUPAC1-[6-(4-chloroimidazol-1-yl)pyrimidin-4-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(Cl)c2)ncn1
InChIInChI=1S/C10H11ClN6S/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)
InChIKeyNTABSVGDPICLJW-UHFFFAOYSA-N
MW282.76 g/mol
LogP1.62
Rot. Bonds3

About 1-[6-(4-chloroimidazol-1-yl)pyrimidin-4-yl]-3-ethylthiourea

1-[6-(4-chloroimidazol-1-yl)pyrimidin-4-yl]-3-ethylthiourea (PubChem CID 134148296) has the molecular formula C10H11ClN6S and a molecular weight of 282.76 g/mol. Its IUPAC name is 1-[6-(4-chloroimidazol-1-yl)pyrimidin-4-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[6-(4-chloroimidazol-1-yl)pyrimidin-4-yl]-3-ethylthiourea
PubChem CID134148296
Molecular FormulaC10H11ClN6S
Molecular Weight282.76 g/mol
Exact Mass282.05
IUPAC Name1-[6-(4-chloroimidazol-1-yl)pyrimidin-4-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(Cl)c2)ncn1
InChIInChI=1S/C10H11ClN6S/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)
InChIKeyNTABSVGDPICLJW-UHFFFAOYSA-N
XLogP1.62
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.76
LogP ≤ 51.62
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-[6-(4-chloroimidazol-1-yl)pyrimidin-4-yl]-3-ethylthiourea?
The IUPAC name of 1-[6-(4-chloroimidazol-1-yl)pyrimidin-4-yl]-3-ethylthiourea (CID 134148296) is 1-[6-(4-chloroimidazol-1-yl)pyrimidin-4-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[6-(4-chloroimidazol-1-yl)pyrimidin-4-yl]-3-ethylthiourea?
The canonical SMILES for 1-[6-(4-chloroimidazol-1-yl)pyrimidin-4-yl]-3-ethylthiourea is CCNC(=S)Nc1cc(-n2cnc(Cl)c2)ncn1.
What is the InChIKey of 1-[6-(4-chloroimidazol-1-yl)pyrimidin-4-yl]-3-ethylthiourea?
The InChIKey is NTABSVGDPICLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN6S/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-[6-(4-chloroimidazol-1-yl)pyrimidin-4-yl]-3-ethylthiourea?
1-[6-(4-chloroimidazol-1-yl)pyrimidin-4-yl]-3-ethylthiourea has a molecular weight of 282.76 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chloroimidazol-1-yl)pyrimidin-4-yl]-3-ethylthiourea is sourced from PubChem (CID 134148296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).