1-[1-(2,4-difluorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea

C20H18F2N4OS — CID 56554743

IUPAC1-[1-(2,4-difluorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCc1cc(Sc2ncccn2)ccc1NC(=O)NC(C)c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N4OS/c1-12-10-15(28-20-23-8-3-9-24-20)5-7-18(12)26-19(27)25-13(2)16-6-4-14(21)11-17(16)22/h3-11,13H,1-2H3,(H2,25,26,27)
InChIKeyGEPJZXKOKZIMQG-UHFFFAOYSA-N
MW400.45 g/mol
LogP5.10
Rot. Bonds5

About 1-[1-(2,4-difluorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea

1-[1-(2,4-difluorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (PubChem CID 56554743) has the molecular formula C20H18F2N4OS and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
PubChem CID56554743
Molecular FormulaC20H18F2N4OS
Molecular Weight400.45 g/mol
Exact Mass400.12
IUPAC Name1-[1-(2,4-difluorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCc1cc(Sc2ncccn2)ccc1NC(=O)NC(C)c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N4OS/c1-12-10-15(28-20-23-8-3-9-24-20)5-7-18(12)26-19(27)25-13(2)16-6-4-14(21)11-17(16)22/h3-11,13H,1-2H3,(H2,25,26,27)
InChIKeyGEPJZXKOKZIMQG-UHFFFAOYSA-N
XLogP5.10
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554553
1-[(1S)-1-(3-bromophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 52528425
1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554386
(3R)-1-(2,4-difluorophenyl)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 95139491
1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-(thiophen-2-ylmethyl)urea
CID 60620217
2-amino-N-[1-(2,4-difluorophenyl)ethyl]-3-methylbutanamide
CID 43702013
1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-fluoro-2-methylphenyl)urea
CID 51945133
1-[2-(2-fluorophenoxy)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554358
(1S)-2,2-dichloro-1-methyl-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)cyclopropane-1-carboxamide
CID 52532467
2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 9369354
1-(2,4-difluorophenyl)-3-[(1R)-1-phenylethyl]urea
CID 51579251
1-(2,4-difluorophenyl)-3-(4-fluoro-2-methylphenyl)urea
CID 17263659

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (CID 56554743) is 1-[1-(2,4-difluorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is Cc1cc(Sc2ncccn2)ccc1NC(=O)NC(C)c1ccc(F)cc1F.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The InChIKey is GEPJZXKOKZIMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4OS/c1-12-10-15(28-20-23-8-3-9-24-20)5-7-18(12)26-19(27)25-13(2)16-6-4-14(21)11-17(16)22/h3-11,13H,1-2H3,(H2,25,26,27).
What are the key properties of 1-[1-(2,4-difluorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
1-[1-(2,4-difluorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea has a molecular weight of 400.45 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is sourced from PubChem (CID 56554743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).