2-[2-[[3-(3-chloro-4-fluorophenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine

C23H20ClFN2S — CID 71100135

IUPAC2-[2-[[3-(3-chloro-4-fluorophenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFc1ccc(-c2cccc(CSc3ccccc3C3=NCCCN3)c2)cc1Cl
InChIInChI=1S/C23H20ClFN2S/c24-20-14-18(9-10-21(20)25)17-6-3-5-16(13-17)15-28-22-8-2-1-7-19(22)23-26-11-4-12-27-23/h1-3,5-10,13-14H,4,11-12,15H2,(H,26,27)
InChIKeyJUMCRKUTNNHRLK-UHFFFAOYSA-N
MW410.95 g/mol
LogP6.18
Rot. Bonds5

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

2-[2-[[3-(3-chloro-4-fluorophenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 71100135) has the molecular formula C23H20ClFN2S and a molecular weight of 410.95 g/mol. Its IUPAC name is 2-[2-[[3-(3-chloro-4-fluorophenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-[[3-(3-chloro-4-fluorophenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID71100135
Molecular FormulaC23H20ClFN2S
Molecular Weight410.95 g/mol
Exact Mass410.10
IUPAC Name2-[2-[[3-(3-chloro-4-fluorophenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFc1ccc(-c2cccc(CSc3ccccc3C3=NCCCN3)c2)cc1Cl
InChIInChI=1S/C23H20ClFN2S/c24-20-14-18(9-10-21(20)25)17-6-3-5-16(13-17)15-28-22-8-2-1-7-19(22)23-26-11-4-12-27-23/h1-3,5-10,13-14H,4,11-12,15H2,(H,26,27)
InChIKeyJUMCRKUTNNHRLK-UHFFFAOYSA-N
XLogP6.18
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.95
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-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-[2-[(4-Fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744756
2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-4,5-dihydro-1H-imidazole
CID 22744773
2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 22744859
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
2-[2-[(2-Fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744993
2-[2-[(2-Fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 2804443
2-[2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium
CID 6929114
2-[2-[(2-Fluoro-3-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium
CID 6929122

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(3-chloro-4-fluorophenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-[[3-(3-chloro-4-fluorophenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 71100135) is 2-[2-[[3-(3-chloro-4-fluorophenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-[[3-(3-chloro-4-fluorophenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-[[3-(3-chloro-4-fluorophenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is Fc1ccc(-c2cccc(CSc3ccccc3C3=NCCCN3)c2)cc1Cl.
What is the InChIKey of 2-[2-[[3-(3-chloro-4-fluorophenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is JUMCRKUTNNHRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2S/c24-20-14-18(9-10-21(20)25)17-6-3-5-16(13-17)15-28-22-8-2-1-7-19(22)23-26-11-4-12-27-23/h1-3,5-10,13-14H,4,11-12,15H2,(H,26,27).
What are the key properties of 2-[2-[[3-(3-chloro-4-fluorophenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-[[3-(3-chloro-4-fluorophenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 410.95 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(3-chloro-4-fluorophenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 71100135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).