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

C20H19ClN4OS — CID 56554553

IUPAC1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCc1cc(Sc2ncccn2)ccc1NC(=O)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN4OS/c1-13-12-17(27-20-22-10-3-11-23-20)8-9-18(13)25-19(26)24-14(2)15-4-6-16(21)7-5-15/h3-12,14H,1-2H3,(H2,24,25,26)
InChIKeyPBCKUNQGOKBNND-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.47
Rot. Bonds5

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

1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (PubChem CID 56554553) has the molecular formula C20H19ClN4OS and a molecular weight of 398.92 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
PubChem CID56554553
Molecular FormulaC20H19ClN4OS
Molecular Weight398.92 g/mol
Exact Mass398.10
IUPAC Name1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCc1cc(Sc2ncccn2)ccc1NC(=O)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN4OS/c1-13-12-17(27-20-22-10-3-11-23-20)8-9-18(13)25-19(26)24-14(2)15-4-6-16(21)7-5-15/h3-12,14H,1-2H3,(H2,24,25,26)
InChIKeyPBCKUNQGOKBNND-UHFFFAOYSA-N
XLogP5.47
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(3-bromophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 52528425
1-[1-(2,4-difluorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554743
1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554386
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554771
1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea
CID 60620266
(1S)-2,2-dichloro-1-methyl-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)cyclopropane-1-carboxamide
CID 52532467
1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-(thiophen-2-ylmethyl)urea
CID 60620217
1-(2-chlorophenyl)-3-[1-(4-chlorophenyl)ethyl]urea
CID 17182401
4-amino-3-methoxy-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)butanamide
CID 120591213
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 51932156
1-(2,4-dimethylphenyl)-3-[(1R)-1-pyridin-4-ylethyl]urea
CID 40637085
1-(4-chloro-2-methylphenyl)-3-propan-2-ylurea
CID 5199743

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (CID 56554553) is 1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is Cc1cc(Sc2ncccn2)ccc1NC(=O)NC(C)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The InChIKey is PBCKUNQGOKBNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS/c1-13-12-17(27-20-22-10-3-11-23-20)8-9-18(13)25-19(26)24-14(2)15-4-6-16(21)7-5-15/h3-12,14H,1-2H3,(H2,24,25,26).
What are the key properties of 1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea has a molecular weight of 398.92 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is sourced from PubChem (CID 56554553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).