1-phenyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone

C17H15F3N2OS — CID 2964519

IUPAC1-phenyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCCC2)c1ccccc1
InChIInChI=1S/C17H15F3N2OS/c18-17(19,20)15-12-8-4-5-9-13(12)21-16(22-15)24-10-14(23)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2
InChIKeyYIJFRFJERYQSPP-UHFFFAOYSA-N
MW352.38 g/mol
LogP4.35
Rot. Bonds4

About 1-phenyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone

1-phenyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone (PubChem CID 2964519) has the molecular formula C17H15F3N2OS and a molecular weight of 352.38 g/mol. Its IUPAC name is 1-phenyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone
PubChem CID2964519
Molecular FormulaC17H15F3N2OS
Molecular Weight352.38 g/mol
Exact Mass352.09
IUPAC Name1-phenyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCCC2)c1ccccc1
InChIInChI=1S/C17H15F3N2OS/c18-17(19,20)15-12-8-4-5-9-13(12)21-16(22-15)24-10-14(23)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2
InChIKeyYIJFRFJERYQSPP-UHFFFAOYSA-N
XLogP4.35
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-phenyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone (CID 2964519) is 1-phenyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-phenyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-phenyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone is O=C(CSc1nc2c(c(C(F)(F)F)n1)CCCC2)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone?
The InChIKey is YIJFRFJERYQSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2OS/c18-17(19,20)15-12-8-4-5-9-13(12)21-16(22-15)24-10-14(23)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2.
What are the key properties of 1-phenyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone?
1-phenyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone has a molecular weight of 352.38 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2964519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).