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

C11H11F3N6S — CID 134135736

IUPAC1-ethyl-3-[6-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C11H11F3N6S/c1-2-15-10(21)19-8-3-9(17-5-16-8)20-4-7(18-6-20)11(12,13)14/h3-6H,2H2,1H3,(H2,15,16,17,19,21)
InChIKeyLNVBMITWAHCZGV-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.99
Rot. Bonds3

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

1-ethyl-3-[6-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea (PubChem CID 134135736) has the molecular formula C11H11F3N6S and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-ethyl-3-[6-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[6-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
PubChem CID134135736
Molecular FormulaC11H11F3N6S
Molecular Weight316.31 g/mol
Exact Mass316.07
IUPAC Name1-ethyl-3-[6-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C11H11F3N6S/c1-2-15-10(21)19-8-3-9(17-5-16-8)20-4-7(18-6-20)11(12,13)14/h3-6H,2H2,1H3,(H2,15,16,17,19,21)
InChIKeyLNVBMITWAHCZGV-UHFFFAOYSA-N
XLogP1.99
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.99
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-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The IUPAC name of 1-ethyl-3-[6-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea (CID 134135736) is 1-ethyl-3-[6-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[6-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[6-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea is CCNC(=S)Nc1cc(-n2cnc(C(F)(F)F)c2)ncn1.
What is the InChIKey of 1-ethyl-3-[6-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The InChIKey is LNVBMITWAHCZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N6S/c1-2-15-10(21)19-8-3-9(17-5-16-8)20-4-7(18-6-20)11(12,13)14/h3-6H,2H2,1H3,(H2,15,16,17,19,21).
What are the key properties of 1-ethyl-3-[6-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
1-ethyl-3-[6-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea has a molecular weight of 316.31 g/mol, XLogP of 1.99, 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-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea is sourced from PubChem (CID 134135736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).