4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C16H19F3N4S — CID 51286391

IUPAC4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESFC(F)(F)CN1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C16H19F3N4S/c17-16(18,19)9-22-5-7-23(8-6-22)14-13-11-3-1-2-4-12(11)24-15(13)21-10-20-14/h10H,1-9H2
InChIKeyAULCOHVTQWTYNB-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.25
Rot. Bonds2

About 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 51286391) has the molecular formula C16H19F3N4S and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID51286391
Molecular FormulaC16H19F3N4S
Molecular Weight356.42 g/mol
Exact Mass356.13
IUPAC Name4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESFC(F)(F)CN1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C16H19F3N4S/c17-16(18,19)9-22-5-7-23(8-6-22)14-13-11-3-1-2-4-12(11)24-15(13)21-10-20-14/h10H,1-9H2
InChIKeyAULCOHVTQWTYNB-UHFFFAOYSA-N
XLogP3.25
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 51286391) is 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is FC(F)(F)CN1CCN(c2ncnc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is AULCOHVTQWTYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4S/c17-16(18,19)9-22-5-7-23(8-6-22)14-13-11-3-1-2-4-12(11)24-15(13)21-10-20-14/h10H,1-9H2.
What are the key properties of 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 356.42 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 51286391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).