1-(2-methoxyethyl)-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

C10H13F3N4O2S — CID 100777019

IUPAC1-(2-methoxyethyl)-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESCOCCNC(=S)Nc1nc(OC)cc(C(F)(F)F)n1
InChIInChI=1S/C10H13F3N4O2S/c1-18-4-3-14-9(20)17-8-15-6(10(11,12)13)5-7(16-8)19-2/h5H,3-4H2,1-2H3,(H2,14,15,16,17,20)
InChIKeyUCPKNJHMNMKVHU-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.44
Rot. Bonds5

About 1-(2-methoxyethyl)-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

1-(2-methoxyethyl)-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100777019) has the molecular formula C10H13F3N4O2S and a molecular weight of 310.30 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID100777019
Molecular FormulaC10H13F3N4O2S
Molecular Weight310.30 g/mol
Exact Mass310.07
IUPAC Name1-(2-methoxyethyl)-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESCOCCNC(=S)Nc1nc(OC)cc(C(F)(F)F)n1
InChIInChI=1S/C10H13F3N4O2S/c1-18-4-3-14-9(20)17-8-15-6(10(11,12)13)5-7(16-8)19-2/h5H,3-4H2,1-2H3,(H2,14,15,16,17,20)
InChIKeyUCPKNJHMNMKVHU-UHFFFAOYSA-N
XLogP1.44
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100777019) is 1-(2-methoxyethyl)-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is COCCNC(=S)Nc1nc(OC)cc(C(F)(F)F)n1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The InChIKey is UCPKNJHMNMKVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O2S/c1-18-4-3-14-9(20)17-8-15-6(10(11,12)13)5-7(16-8)19-2/h5H,3-4H2,1-2H3,(H2,14,15,16,17,20).
What are the key properties of 1-(2-methoxyethyl)-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
1-(2-methoxyethyl)-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 310.30 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100777019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).