1-phenyl-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol

C18H15F3N2OS2 — CID 145445026

IUPAC1-phenyl-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol
SMILESOC(CCSc1nc(-c2cccs2)cc(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C18H15F3N2OS2/c19-18(20,21)16-11-13(15-7-4-9-25-15)22-17(23-16)26-10-8-14(24)12-5-2-1-3-6-12/h1-7,9,11,14,24H,8,10H2
InChIKeyBTBJZSGIPCALPS-UHFFFAOYSA-N
MW396.46 g/mol
LogP5.44
Rot. Bonds6

About 1-phenyl-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol

1-phenyl-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol (PubChem CID 145445026) has the molecular formula C18H15F3N2OS2 and a molecular weight of 396.46 g/mol. Its IUPAC name is 1-phenyl-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name1-phenyl-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol
PubChem CID145445026
Molecular FormulaC18H15F3N2OS2
Molecular Weight396.46 g/mol
Exact Mass396.06
IUPAC Name1-phenyl-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol
SMILESOC(CCSc1nc(-c2cccs2)cc(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C18H15F3N2OS2/c19-18(20,21)16-11-13(15-7-4-9-25-15)22-17(23-16)26-10-8-14(24)12-5-2-1-3-6-12/h1-7,9,11,14,24H,8,10H2
InChIKeyBTBJZSGIPCALPS-UHFFFAOYSA-N
XLogP5.44
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol?
The IUPAC name of 1-phenyl-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol (CID 145445026) is 1-phenyl-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol.
What is the SMILES notation for 1-phenyl-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol?
The canonical SMILES for 1-phenyl-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol is OC(CCSc1nc(-c2cccs2)cc(C(F)(F)F)n1)c1ccccc1.
What is the InChIKey of 1-phenyl-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol?
The InChIKey is BTBJZSGIPCALPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2OS2/c19-18(20,21)16-11-13(15-7-4-9-25-15)22-17(23-16)26-10-8-14(24)12-5-2-1-3-6-12/h1-7,9,11,14,24H,8,10H2.
What are the key properties of 1-phenyl-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol?
1-phenyl-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol has a molecular weight of 396.46 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-ol is sourced from PubChem (CID 145445026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).