N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C17H14F3N3S — CID 717323

IUPACN-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C17H14F3N3S/c18-17(19,20)10-4-3-5-11(8-10)23-15-14-12-6-1-2-7-13(12)24-16(14)22-9-21-15/h3-5,8-9H,1-2,6-7H2,(H,21,22,23)
InChIKeyPIYLEUHEVPNAEU-UHFFFAOYSA-N
MW349.38 g/mol
LogP5.33
Rot. Bonds2

About N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 717323) has the molecular formula C17H14F3N3S and a molecular weight of 349.38 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID717323
Molecular FormulaC17H14F3N3S
Molecular Weight349.38 g/mol
Exact Mass349.09
IUPAC NameN-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C17H14F3N3S/c18-17(19,20)10-4-3-5-11(8-10)23-15-14-12-6-1-2-7-13(12)24-16(14)22-9-21-15/h3-5,8-9H,1-2,6-7H2,(H,21,22,23)
InChIKeyPIYLEUHEVPNAEU-UHFFFAOYSA-N
XLogP5.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.38
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 717323) is N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is FC(F)(F)c1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is PIYLEUHEVPNAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3S/c18-17(19,20)10-4-3-5-11(8-10)23-15-14-12-6-1-2-7-13(12)24-16(14)22-9-21-15/h3-5,8-9H,1-2,6-7H2,(H,21,22,23).
What are the key properties of N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 349.38 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 717323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).