2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine chloride

C12H13ClF3N2S- — CID 45108697

IUPAC2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine chloride
SMILESFC(F)(F)c1cccc(CSC2=NCCCN2)c1.[Cl-]
InChIInChI=1S/C12H13F3N2S.ClH/c13-12(14,15)10-4-1-3-9(7-10)8-18-11-16-5-2-6-17-11;/h1,3-4,7H,2,5-6,8H2,(H,16,17);1H/p-1
InChIKeyIFDNRDATBSNSOS-UHFFFAOYSA-M
MW309.76 g/mol
LogP0.29
Rot. Bonds2

About 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine chloride

2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine chloride (PubChem CID 45108697) has the molecular formula C12H13ClF3N2S- and a molecular weight of 309.76 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine chloride.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine chloride
PubChem CID45108697
Molecular FormulaC12H13ClF3N2S-
Molecular Weight309.76 g/mol
Exact Mass309.04
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine chloride
SMILESFC(F)(F)c1cccc(CSC2=NCCCN2)c1.[Cl-]
InChIInChI=1S/C12H13F3N2S.ClH/c13-12(14,15)10-4-1-3-9(7-10)8-18-11-16-5-2-6-17-11;/h1,3-4,7H,2,5-6,8H2,(H,16,17);1H/p-1
InChIKeyIFDNRDATBSNSOS-UHFFFAOYSA-M
XLogP0.29
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine chloride?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine chloride (CID 45108697) is 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine chloride.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine chloride?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine chloride is FC(F)(F)c1cccc(CSC2=NCCCN2)c1.[Cl-].
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine chloride?
The InChIKey is IFDNRDATBSNSOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13F3N2S.ClH/c13-12(14,15)10-4-1-3-9(7-10)8-18-11-16-5-2-6-17-11;/h1,3-4,7H,2,5-6,8H2,(H,16,17);1H/p-1.
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine chloride?
2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine chloride has a molecular weight of 309.76 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine chloride is sourced from PubChem (CID 45108697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).