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

C18H20FN2S+ — CID 6929122

IUPAC2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium
SMILESCc1cccc(CSc2ccccc2C2=[NH+]CCCN2)c1F
InChIInChI=1S/C18H19FN2S/c1-13-6-4-7-14(17(13)19)12-22-16-9-3-2-8-15(16)18-20-10-5-11-21-18/h2-4,6-9H,5,10-12H2,1H3,(H,20,21)/p+1
InChIKeyFACHYGKITVNQLZ-UHFFFAOYSA-O
MW315.44 g/mol
LogP2.25
Rot. Bonds4

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

2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium (PubChem CID 6929122) has the molecular formula C18H20FN2S+ and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium.

Molecular Properties

Compound Name2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium
PubChem CID6929122
Molecular FormulaC18H20FN2S+
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium
SMILESCc1cccc(CSc2ccccc2C2=[NH+]CCCN2)c1F
InChIInChI=1S/C18H19FN2S/c1-13-6-4-7-14(17(13)19)12-22-16-9-3-2-8-15(16)18-20-10-5-11-21-18/h2-4,6-9H,5,10-12H2,1H3,(H,20,21)/p+1
InChIKeyFACHYGKITVNQLZ-UHFFFAOYSA-O
XLogP2.25
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(2-Chloro-6-fluoro-benzylsulfanyl)-phenyl]-1,4,5,6-tetrahydro-pyrimidine
CID 605683
2-[2-(2,6-Difluoro-benzylsulfanyl)-phenyl]-1,4,5,6-tetrahydro-pyrimidine
CID 2804382
2-(2-Prop-2-ynylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine
CID 2804385
2-[2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide
CID 45108811
2-[3-Fluoro-2-(naphthalen-1-ylmethylsulfanyl)phenyl]-1,4,5,6-tetrahydropyrimidine
CID 9841343
2-[3-Fluoro-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
CID 9928373
2-[2-[(4-Fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744756
2-[2-[[2,4-Bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744757
2-[2-[[4-(Trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744821
2-[2-[[3,5-Bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744838
2-[2-[(6-Fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744981
2-[2-[(4-Fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744987

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium?
The IUPAC name of 2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium (CID 6929122) is 2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium.
What is the SMILES notation for 2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium?
The canonical SMILES for 2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium is Cc1cccc(CSc2ccccc2C2=[NH+]CCCN2)c1F.
What is the InChIKey of 2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium?
The InChIKey is FACHYGKITVNQLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19FN2S/c1-13-6-4-7-14(17(13)19)12-22-16-9-3-2-8-15(16)18-20-10-5-11-21-18/h2-4,6-9H,5,10-12H2,1H3,(H,20,21)/p+1.
What are the key properties of 2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium?
2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium has a molecular weight of 315.44 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium is sourced from PubChem (CID 6929122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).