1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-prop-2-enylthiourea

C10H11F3N4OS — CID 100780548

IUPAC1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(OC)cc(C(F)(F)F)n1
InChIInChI=1S/C10H11F3N4OS/c1-3-4-14-9(19)17-8-15-6(10(11,12)13)5-7(16-8)18-2/h3,5H,1,4H2,2H3,(H2,14,15,16,17,19)
InChIKeyXFAQRKJJWYJDKJ-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.98
Rot. Bonds4

About 1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-prop-2-enylthiourea

1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-prop-2-enylthiourea (PubChem CID 100780548) has the molecular formula C10H11F3N4OS and a molecular weight of 292.29 g/mol. Its IUPAC name is 1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-prop-2-enylthiourea
PubChem CID100780548
Molecular FormulaC10H11F3N4OS
Molecular Weight292.29 g/mol
Exact Mass292.06
IUPAC Name1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(OC)cc(C(F)(F)F)n1
InChIInChI=1S/C10H11F3N4OS/c1-3-4-14-9(19)17-8-15-6(10(11,12)13)5-7(16-8)18-2/h3,5H,1,4H2,2H3,(H2,14,15,16,17,19)
InChIKeyXFAQRKJJWYJDKJ-UHFFFAOYSA-N
XLogP1.98
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-prop-2-enylthiourea (CID 100780548) is 1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1nc(OC)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-prop-2-enylthiourea?
The InChIKey is XFAQRKJJWYJDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4OS/c1-3-4-14-9(19)17-8-15-6(10(11,12)13)5-7(16-8)18-2/h3,5H,1,4H2,2H3,(H2,14,15,16,17,19).
What are the key properties of 1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-prop-2-enylthiourea?
1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-prop-2-enylthiourea has a molecular weight of 292.29 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-prop-2-enylthiourea is sourced from PubChem (CID 100780548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).