2-[2-[(2,6-difluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium

C17H17F2N2S+ — CID 6929113

IUPAC2-[2-[(2,6-difluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium
SMILESFc1cccc(F)c1CSc1ccccc1C1=[NH+]CCCN1
InChIInChI=1S/C17H16F2N2S/c18-14-6-3-7-15(19)13(14)11-22-16-8-2-1-5-12(16)17-20-9-4-10-21-17/h1-3,5-8H,4,9-11H2,(H,20,21)/p+1
InChIKeyIIXSESNTPZDVOB-UHFFFAOYSA-O
MW319.40 g/mol
LogP2.08
Rot. Bonds4

About 2-[2-[(2,6-difluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium

2-[2-[(2,6-difluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium (PubChem CID 6929113) has the molecular formula C17H17F2N2S+ and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[2-[(2,6-difluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium.

Molecular Properties

Compound Name2-[2-[(2,6-difluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium
PubChem CID6929113
Molecular FormulaC17H17F2N2S+
Molecular Weight319.40 g/mol
Exact Mass319.11
IUPAC Name2-[2-[(2,6-difluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium
SMILESFc1cccc(F)c1CSc1ccccc1C1=[NH+]CCCN1
InChIInChI=1S/C17H16F2N2S/c18-14-6-3-7-15(19)13(14)11-22-16-8-2-1-5-12(16)17-20-9-4-10-21-17/h1-3,5-8H,4,9-11H2,(H,20,21)/p+1
InChIKeyIIXSESNTPZDVOB-UHFFFAOYSA-O
XLogP2.08
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,6-difluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium?
The IUPAC name of 2-[2-[(2,6-difluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium (CID 6929113) is 2-[2-[(2,6-difluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium.
What is the SMILES notation for 2-[2-[(2,6-difluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium?
The canonical SMILES for 2-[2-[(2,6-difluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium is Fc1cccc(F)c1CSc1ccccc1C1=[NH+]CCCN1.
What is the InChIKey of 2-[2-[(2,6-difluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium?
The InChIKey is IIXSESNTPZDVOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16F2N2S/c18-14-6-3-7-15(19)13(14)11-22-16-8-2-1-5-12(16)17-20-9-4-10-21-17/h1-3,5-8H,4,9-11H2,(H,20,21)/p+1.
What are the key properties of 2-[2-[(2,6-difluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium?
2-[2-[(2,6-difluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium has a molecular weight of 319.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,6-difluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium is sourced from PubChem (CID 6929113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).