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

C11H12F3N3OS — CID 4580230

IUPAC2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C11H12F3N3OS/c12-11(13,14)9-6-3-1-2-4-7(6)16-10(17-9)19-5-8(15)18/h1-5H2,(H2,15,18)
InChIKeySITRJQLNERZHQK-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.95
Rot. Bonds3

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

2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide (PubChem CID 4580230) has the molecular formula C11H12F3N3OS and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide
PubChem CID4580230
Molecular FormulaC11H12F3N3OS
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC Name2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C11H12F3N3OS/c12-11(13,14)9-6-3-1-2-4-7(6)16-10(17-9)19-5-8(15)18/h1-5H2,(H2,15,18)
InChIKeySITRJQLNERZHQK-UHFFFAOYSA-N
XLogP1.95
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide (CID 4580230) is 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide is NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2.
What is the InChIKey of 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide?
The InChIKey is SITRJQLNERZHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3OS/c12-11(13,14)9-6-3-1-2-4-7(6)16-10(17-9)19-5-8(15)18/h1-5H2,(H2,15,18).
What are the key properties of 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide?
2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide has a molecular weight of 291.30 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4580230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).