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

C15H15F3N4OS — CID 100783077

IUPAC1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
SMILESCOc1cc(C(F)(F)F)nc(NC(=S)NCc2ccc(C)cc2)n1
InChIInChI=1S/C15H15F3N4OS/c1-9-3-5-10(6-4-9)8-19-14(24)22-13-20-11(15(16,17)18)7-12(21-13)23-2/h3-7H,8H2,1-2H3,(H2,19,20,21,22,24)
InChIKeyURYKEIMQHIXHAP-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.30
Rot. Bonds4

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

1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea (PubChem CID 100783077) has the molecular formula C15H15F3N4OS and a molecular weight of 356.37 g/mol. Its IUPAC name is 1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
PubChem CID100783077
Molecular FormulaC15H15F3N4OS
Molecular Weight356.37 g/mol
Exact Mass356.09
IUPAC Name1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
SMILESCOc1cc(C(F)(F)F)nc(NC(=S)NCc2ccc(C)cc2)n1
InChIInChI=1S/C15H15F3N4OS/c1-9-3-5-10(6-4-9)8-19-14(24)22-13-20-11(15(16,17)18)7-12(21-13)23-2/h3-7H,8H2,1-2H3,(H2,19,20,21,22,24)
InChIKeyURYKEIMQHIXHAP-UHFFFAOYSA-N
XLogP3.30
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100777019
1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780548
1-[(4-methylphenyl)methyl]-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100783111
1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea
CID 100781397
1-[(4-methylphenyl)methyl]-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100783087
1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781346
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781041
1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea
CID 100783156
1-[(4-fluorophenyl)methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100783171
1-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780971
1-[(4-methylphenyl)methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100782630
1-[(4-fluorophenyl)methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045782

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?
The IUPAC name of 1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea (CID 100783077) is 1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea.
What is the SMILES notation for 1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?
The canonical SMILES for 1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea is COc1cc(C(F)(F)F)nc(NC(=S)NCc2ccc(C)cc2)n1.
What is the InChIKey of 1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?
The InChIKey is URYKEIMQHIXHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4OS/c1-9-3-5-10(6-4-9)8-19-14(24)22-13-20-11(15(16,17)18)7-12(21-13)23-2/h3-7H,8H2,1-2H3,(H2,19,20,21,22,24).
What are the key properties of 1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?
1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea has a molecular weight of 356.37 g/mol, XLogP of 3.30, 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-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 100783077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).