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

C20H19BrN4OS — CID 52528425

IUPAC1-[(1S)-1-(3-bromophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCc1cc(Sc2ncccn2)ccc1NC(=O)N[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C20H19BrN4OS/c1-13-11-17(27-20-22-9-4-10-23-20)7-8-18(13)25-19(26)24-14(2)15-5-3-6-16(21)12-15/h3-12,14H,1-2H3,(H2,24,25,26)/t14-/m0/s1
InChIKeyHPHLRAHYOVGPAW-AWEZNQCLSA-N
MW443.37 g/mol
LogP5.58
Rot. Bonds5

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

1-[(1S)-1-(3-bromophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (PubChem CID 52528425) has the molecular formula C20H19BrN4OS and a molecular weight of 443.37 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
PubChem CID52528425
Molecular FormulaC20H19BrN4OS
Molecular Weight443.37 g/mol
Exact Mass442.05
IUPAC Name1-[(1S)-1-(3-bromophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCc1cc(Sc2ncccn2)ccc1NC(=O)N[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C20H19BrN4OS/c1-13-11-17(27-20-22-9-4-10-23-20)7-8-18(13)25-19(26)24-14(2)15-5-3-6-16(21)12-15/h3-12,14H,1-2H3,(H2,24,25,26)/t14-/m0/s1
InChIKeyHPHLRAHYOVGPAW-AWEZNQCLSA-N
XLogP5.58
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.37
LogP ≤ 55.58
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-[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-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea
CID 60620266
1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-(thiophen-2-ylmethyl)urea
CID 60620217
1-[(1R)-1-(3-bromophenyl)ethyl]-3-(2,6-difluorophenyl)urea
CID 51944481
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554801
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554771
1-(4-bromo-2-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409395
2-amino-N-[1-(3-bromophenyl)ethyl]propanamide;hydrochloride
CID 119285491
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554744

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The IUPAC name of 1-[(1S)-1-(3-bromophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (CID 52528425) is 1-[(1S)-1-(3-bromophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.
What is the SMILES notation for 1-[(1S)-1-(3-bromophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The canonical SMILES for 1-[(1S)-1-(3-bromophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is Cc1cc(Sc2ncccn2)ccc1NC(=O)N[C@@H](C)c1cccc(Br)c1.
What is the InChIKey of 1-[(1S)-1-(3-bromophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The InChIKey is HPHLRAHYOVGPAW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19BrN4OS/c1-13-11-17(27-20-22-9-4-10-23-20)7-8-18(13)25-19(26)24-14(2)15-5-3-6-16(21)12-15/h3-12,14H,1-2H3,(H2,24,25,26)/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-bromophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
1-[(1S)-1-(3-bromophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea has a molecular weight of 443.37 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-bromophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is sourced from PubChem (CID 52528425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).