1-(4-methoxy-2-methylphenyl)-3-[3-(3-thiomorpholin-4-ylpyrazin-2-yl)phenyl]urea

C23H25N5O2S — CID 71839883

IUPAC1-(4-methoxy-2-methylphenyl)-3-[3-(3-thiomorpholin-4-ylpyrazin-2-yl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3nccnc3N3CCSCC3)c2)c(C)c1
InChIInChI=1S/C23H25N5O2S/c1-16-14-19(30-2)6-7-20(16)27-23(29)26-18-5-3-4-17(15-18)21-22(25-9-8-24-21)28-10-12-31-13-11-28/h3-9,14-15H,10-13H2,1-2H3,(H2,26,27,29)
InChIKeyUUJGEIKYQIWSEX-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.66
Rot. Bonds5

About 1-(4-methoxy-2-methylphenyl)-3-[3-(3-thiomorpholin-4-ylpyrazin-2-yl)phenyl]urea

1-(4-methoxy-2-methylphenyl)-3-[3-(3-thiomorpholin-4-ylpyrazin-2-yl)phenyl]urea (PubChem CID 71839883) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-(4-methoxy-2-methylphenyl)-3-[3-(3-thiomorpholin-4-ylpyrazin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-methoxy-2-methylphenyl)-3-[3-(3-thiomorpholin-4-ylpyrazin-2-yl)phenyl]urea
PubChem CID71839883
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name1-(4-methoxy-2-methylphenyl)-3-[3-(3-thiomorpholin-4-ylpyrazin-2-yl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3nccnc3N3CCSCC3)c2)c(C)c1
InChIInChI=1S/C23H25N5O2S/c1-16-14-19(30-2)6-7-20(16)27-23(29)26-18-5-3-4-17(15-18)21-22(25-9-8-24-21)28-10-12-31-13-11-28/h3-9,14-15H,10-13H2,1-2H3,(H2,26,27,29)
InChIKeyUUJGEIKYQIWSEX-UHFFFAOYSA-N
XLogP4.66
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-methoxyphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea
CID 71839946
1-(5-chloro-2-methoxyphenyl)-3-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]urea
CID 71840001
1-(4-methoxy-2-methylphenyl)-3-(3-methylphenyl)urea
CID 46860185
ethyl 4-[[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]carbamoylamino]benzoate
CID 71839987
1-(3-methylsulfanylphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea
CID 71839924
1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)urea
CID 6469067
1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea
CID 71839916
ethyl 3-[(4-methoxy-2-methylphenyl)carbamoylamino]benzoate
CID 46860218
1-(4-acetylphenyl)-3-(4-methoxy-2-methylphenyl)urea
CID 2954642
1-(2,3-dimethylphenyl)-3-(4-methoxy-2-methylphenyl)urea
CID 46860194
1-(2,4-dimethoxyphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991686
1-(4-methoxy-2-methylphenyl)-3-(2-phenoxypyrimidin-5-yl)urea
CID 122302256

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-[3-(3-thiomorpholin-4-ylpyrazin-2-yl)phenyl]urea?
The IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-[3-(3-thiomorpholin-4-ylpyrazin-2-yl)phenyl]urea (CID 71839883) is 1-(4-methoxy-2-methylphenyl)-3-[3-(3-thiomorpholin-4-ylpyrazin-2-yl)phenyl]urea.
What is the SMILES notation for 1-(4-methoxy-2-methylphenyl)-3-[3-(3-thiomorpholin-4-ylpyrazin-2-yl)phenyl]urea?
The canonical SMILES for 1-(4-methoxy-2-methylphenyl)-3-[3-(3-thiomorpholin-4-ylpyrazin-2-yl)phenyl]urea is COc1ccc(NC(=O)Nc2cccc(-c3nccnc3N3CCSCC3)c2)c(C)c1.
What is the InChIKey of 1-(4-methoxy-2-methylphenyl)-3-[3-(3-thiomorpholin-4-ylpyrazin-2-yl)phenyl]urea?
The InChIKey is UUJGEIKYQIWSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-16-14-19(30-2)6-7-20(16)27-23(29)26-18-5-3-4-17(15-18)21-22(25-9-8-24-21)28-10-12-31-13-11-28/h3-9,14-15H,10-13H2,1-2H3,(H2,26,27,29).
What are the key properties of 1-(4-methoxy-2-methylphenyl)-3-[3-(3-thiomorpholin-4-ylpyrazin-2-yl)phenyl]urea?
1-(4-methoxy-2-methylphenyl)-3-[3-(3-thiomorpholin-4-ylpyrazin-2-yl)phenyl]urea has a molecular weight of 435.55 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-methylphenyl)-3-[3-(3-thiomorpholin-4-ylpyrazin-2-yl)phenyl]urea is sourced from PubChem (CID 71839883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).