1-(4-chloro-2-phenylsulfanylphenyl)-1-[(2,5-dimethoxyphenyl)methyl]-3-methylurea

C23H23ClN2O3S — CID 139818202

IUPAC1-(4-chloro-2-phenylsulfanylphenyl)-1-[(2,5-dimethoxyphenyl)methyl]-3-methylurea
SMILESCNC(=O)N(Cc1cc(OC)ccc1OC)c1ccc(Cl)cc1Sc1ccccc1
InChIInChI=1S/C23H23ClN2O3S/c1-25-23(27)26(15-16-13-18(28-2)10-12-21(16)29-3)20-11-9-17(24)14-22(20)30-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3,(H,25,27)
InChIKeyGUOVFISJGZYQNR-UHFFFAOYSA-N
MW442.97 g/mol
LogP5.85
Rot. Bonds7

About 1-(4-chloro-2-phenylsulfanylphenyl)-1-[(2,5-dimethoxyphenyl)methyl]-3-methylurea

1-(4-chloro-2-phenylsulfanylphenyl)-1-[(2,5-dimethoxyphenyl)methyl]-3-methylurea (PubChem CID 139818202) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is 1-(4-chloro-2-phenylsulfanylphenyl)-1-[(2,5-dimethoxyphenyl)methyl]-3-methylurea.

Molecular Properties

Compound Name1-(4-chloro-2-phenylsulfanylphenyl)-1-[(2,5-dimethoxyphenyl)methyl]-3-methylurea
PubChem CID139818202
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name1-(4-chloro-2-phenylsulfanylphenyl)-1-[(2,5-dimethoxyphenyl)methyl]-3-methylurea
SMILESCNC(=O)N(Cc1cc(OC)ccc1OC)c1ccc(Cl)cc1Sc1ccccc1
InChIInChI=1S/C23H23ClN2O3S/c1-25-23(27)26(15-16-13-18(28-2)10-12-21(16)29-3)20-11-9-17(24)14-22(20)30-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3,(H,25,27)
InChIKeyGUOVFISJGZYQNR-UHFFFAOYSA-N
XLogP5.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-phenoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-fluoroacetamide
CID 122591164
N-(5-chloro-2-phenylmethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 143430294
2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid
CID 133241169
N-[1-(4-chlorophenyl)ethyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 43874167
N-[6-bromo-2-(4-chlorophenoxy)-3-pyridinyl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 58390501
N-(5-amino-2-phenoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 71470709
N-(4-chlorophenyl)-2-(2,5-dimethoxyphenyl)acetamide
CID 78804409
(2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
CID 100547414
2-(5-chloro-2-methoxyphenyl)-N-[(1R)-1-phenylethyl]acetamide
CID 8866171
N-[(2,5-dimethoxyphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194742
(2S)-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 9137098
2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid
CID 110076904

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-phenylsulfanylphenyl)-1-[(2,5-dimethoxyphenyl)methyl]-3-methylurea?
The IUPAC name of 1-(4-chloro-2-phenylsulfanylphenyl)-1-[(2,5-dimethoxyphenyl)methyl]-3-methylurea (CID 139818202) is 1-(4-chloro-2-phenylsulfanylphenyl)-1-[(2,5-dimethoxyphenyl)methyl]-3-methylurea.
What is the SMILES notation for 1-(4-chloro-2-phenylsulfanylphenyl)-1-[(2,5-dimethoxyphenyl)methyl]-3-methylurea?
The canonical SMILES for 1-(4-chloro-2-phenylsulfanylphenyl)-1-[(2,5-dimethoxyphenyl)methyl]-3-methylurea is CNC(=O)N(Cc1cc(OC)ccc1OC)c1ccc(Cl)cc1Sc1ccccc1.
What is the InChIKey of 1-(4-chloro-2-phenylsulfanylphenyl)-1-[(2,5-dimethoxyphenyl)methyl]-3-methylurea?
The InChIKey is GUOVFISJGZYQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-25-23(27)26(15-16-13-18(28-2)10-12-21(16)29-3)20-11-9-17(24)14-22(20)30-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3,(H,25,27).
What are the key properties of 1-(4-chloro-2-phenylsulfanylphenyl)-1-[(2,5-dimethoxyphenyl)methyl]-3-methylurea?
1-(4-chloro-2-phenylsulfanylphenyl)-1-[(2,5-dimethoxyphenyl)methyl]-3-methylurea has a molecular weight of 442.97 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-phenylsulfanylphenyl)-1-[(2,5-dimethoxyphenyl)methyl]-3-methylurea is sourced from PubChem (CID 139818202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).