1-phenyl-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]urea

C18H13F3N4OS — CID 2809230

IUPAC1-phenyl-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]urea
SMILESO=C(Nc1ccccc1)Nc1ccccc1Sc1nccc(C(F)(F)F)n1
InChIInChI=1S/C18H13F3N4OS/c19-18(20,21)15-10-11-22-17(25-15)27-14-9-5-4-8-13(14)24-16(26)23-12-6-2-1-3-7-12/h1-11H,(H2,23,24,26)
InChIKeyZRBMNVOSMUAVMG-UHFFFAOYSA-N
MW390.39 g/mol
LogP5.29
Rot. Bonds4

About 1-phenyl-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]urea

1-phenyl-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]urea (PubChem CID 2809230) has the molecular formula C18H13F3N4OS and a molecular weight of 390.39 g/mol. Its IUPAC name is 1-phenyl-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]urea
PubChem CID2809230
Molecular FormulaC18H13F3N4OS
Molecular Weight390.39 g/mol
Exact Mass390.08
IUPAC Name1-phenyl-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]urea
SMILESO=C(Nc1ccccc1)Nc1ccccc1Sc1nccc(C(F)(F)F)n1
InChIInChI=1S/C18H13F3N4OS/c19-18(20,21)15-10-11-22-17(25-15)27-14-9-5-4-8-13(14)24-16(26)23-12-6-2-1-3-7-12/h1-11H,(H2,23,24,26)
InChIKeyZRBMNVOSMUAVMG-UHFFFAOYSA-N
XLogP5.29
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]urea?
The IUPAC name of 1-phenyl-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]urea (CID 2809230) is 1-phenyl-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]urea.
What is the SMILES notation for 1-phenyl-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]urea?
The canonical SMILES for 1-phenyl-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]urea is O=C(Nc1ccccc1)Nc1ccccc1Sc1nccc(C(F)(F)F)n1.
What is the InChIKey of 1-phenyl-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]urea?
The InChIKey is ZRBMNVOSMUAVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4OS/c19-18(20,21)15-10-11-22-17(25-15)27-14-9-5-4-8-13(14)24-16(26)23-12-6-2-1-3-7-12/h1-11H,(H2,23,24,26).
What are the key properties of 1-phenyl-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]urea?
1-phenyl-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]urea has a molecular weight of 390.39 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]urea is sourced from PubChem (CID 2809230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).