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

C18H19FN2S — CID 2804443

IUPAC2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCc1cccc(CSc2ccccc2C2=NCCCN2)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)
InChIKeyFACHYGKITVNQLZ-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.17
Rot. Bonds4

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

2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 2804443) has the molecular formula C18H19FN2S and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID2804443
Molecular FormulaC18H19FN2S
Molecular Weight314.43 g/mol
Exact Mass314.13
IUPAC Name2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCc1cccc(CSc2ccccc2C2=NCCCN2)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)
InChIKeyFACHYGKITVNQLZ-UHFFFAOYSA-N
XLogP4.17
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-tetrahydropyrimidine?
The IUPAC name of 2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 2804443) is 2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is Cc1cccc(CSc2ccccc2C2=NCCCN2)c1F.
What is the InChIKey of 2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is FACHYGKITVNQLZ-UHFFFAOYSA-N. 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).
What are the key properties of 2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 314.43 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 2804443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).