1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea

C23H25N3O3S — CID 56554700

IUPAC1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
SMILESCOc1ccc(OC)c(C(C)NC(=O)Nc2cccc(CSc3ccccn3)c2)c1
InChIInChI=1S/C23H25N3O3S/c1-16(20-14-19(28-2)10-11-21(20)29-3)25-23(27)26-18-8-6-7-17(13-18)15-30-22-9-4-5-12-24-22/h4-14,16H,15H2,1-3H3,(H2,25,26,27)
InChIKeyXMWJZOHLNYMPRT-UHFFFAOYSA-N
MW423.54 g/mol
LogP5.27
Rot. Bonds8

About 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea

1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea (PubChem CID 56554700) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
PubChem CID56554700
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
SMILESCOc1ccc(OC)c(C(C)NC(=O)Nc2cccc(CSc3ccccn3)c2)c1
InChIInChI=1S/C23H25N3O3S/c1-16(20-14-19(28-2)10-11-21(20)29-3)25-23(27)26-18-8-6-7-17(13-18)15-30-22-9-4-5-12-24-22/h4-14,16H,15H2,1-3H3,(H2,25,26,27)
InChIKeyXMWJZOHLNYMPRT-UHFFFAOYSA-N
XLogP5.27
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromophenyl)-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 55696724
1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554852
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-pyrazol-1-ylphenyl)urea
CID 55746233
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide
CID 47091088
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(3-methoxyphenyl)urea
CID 108869124
1-(2,5-dimethoxyphenyl)-2-pyridin-2-ylsulfanylethanamine
CID 64647733
1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554669
1-(2,3-dihydro-1H-inden-5-yl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]urea
CID 29038554
2-anilino-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 119691812
1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-phenylurea
CID 41077139
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]urea
CID 97157167

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea (CID 56554700) is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea is COc1ccc(OC)c(C(C)NC(=O)Nc2cccc(CSc3ccccn3)c2)c1.
What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The InChIKey is XMWJZOHLNYMPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-16(20-14-19(28-2)10-11-21(20)29-3)25-23(27)26-18-8-6-7-17(13-18)15-30-22-9-4-5-12-24-22/h4-14,16H,15H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea has a molecular weight of 423.54 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea is sourced from PubChem (CID 56554700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).