1-benzyl-1-[[4-(4-bromophenoxy)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea

C29H28BrN3O2S2 — CID 10722197

IUPAC1-benzyl-1-[[4-(4-bromophenoxy)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea
SMILESCSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C29H28BrN3O2S2/c1-20-17-26(36-2)27(28(31-20)37-3)32-29(34)33(18-21-7-5-4-6-8-21)19-22-9-13-24(14-10-22)35-25-15-11-23(30)12-16-25/h4-17H,18-19H2,1-3H3,(H,32,34)
InChIKeySJOOXFOOTSXQGS-UHFFFAOYSA-N
MW594.60 g/mol
LogP8.62
Rot. Bonds9

About 1-benzyl-1-[[4-(4-bromophenoxy)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea

1-benzyl-1-[[4-(4-bromophenoxy)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea (PubChem CID 10722197) has the molecular formula C29H28BrN3O2S2 and a molecular weight of 594.60 g/mol. Its IUPAC name is 1-benzyl-1-[[4-(4-bromophenoxy)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-benzyl-1-[[4-(4-bromophenoxy)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea
PubChem CID10722197
Molecular FormulaC29H28BrN3O2S2
Molecular Weight594.60 g/mol
Exact Mass593.08
IUPAC Name1-benzyl-1-[[4-(4-bromophenoxy)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea
SMILESCSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C29H28BrN3O2S2/c1-20-17-26(36-2)27(28(31-20)37-3)32-29(34)33(18-21-7-5-4-6-8-21)19-22-9-13-24(14-10-22)35-25-15-11-23(30)12-16-25/h4-17H,18-19H2,1-3H3,(H,32,34)
InChIKeySJOOXFOOTSXQGS-UHFFFAOYSA-N
XLogP8.62
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.60
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-1-[[4-(4-bromophenoxy)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea with MolForge

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Related Compounds

1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 10743645
1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea;hydrochloride
CID 67762341
1-[(4-chlorophenyl)methyl]-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea
CID 67849996
1-(furan-2-ylmethyl)-1-[(4-phenoxyphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 67698513
2,2-difluoro-2-(4-methoxyphenyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide
CID 23365755
1-benzyl-3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 47053425
2-[(4-methoxyphenyl)methylsulfanyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 23365719
2-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide
CID 23365635
1-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea
CID 70981131
1,1-dibenzyl-3-(1,5-dimethylpyrazol-3-yl)urea
CID 108813385
1-benzyl-1-(2-methoxyethyl)-3-(2-methylsulfanylphenyl)urea
CID 86987084
1,1-dibenzyl-3-(2-ethyl-6-methylphenyl)urea
CID 3835143

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[4-(4-bromophenoxy)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea?
The IUPAC name of 1-benzyl-1-[[4-(4-bromophenoxy)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea (CID 10722197) is 1-benzyl-1-[[4-(4-bromophenoxy)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-benzyl-1-[[4-(4-bromophenoxy)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea?
The canonical SMILES for 1-benzyl-1-[[4-(4-bromophenoxy)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea is CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1ccc(Oc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-benzyl-1-[[4-(4-bromophenoxy)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea?
The InChIKey is SJOOXFOOTSXQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN3O2S2/c1-20-17-26(36-2)27(28(31-20)37-3)32-29(34)33(18-21-7-5-4-6-8-21)19-22-9-13-24(14-10-22)35-25-15-11-23(30)12-16-25/h4-17H,18-19H2,1-3H3,(H,32,34).
What are the key properties of 1-benzyl-1-[[4-(4-bromophenoxy)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea?
1-benzyl-1-[[4-(4-bromophenoxy)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea has a molecular weight of 594.60 g/mol, XLogP of 8.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[4-(4-bromophenoxy)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea is sourced from PubChem (CID 10722197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).