1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea

C23H25N3O2S — CID 56554852

IUPAC1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
SMILESCC(C)Oc1cccc(CNC(=O)Nc2cccc(CSc3ccccn3)c2)c1
InChIInChI=1S/C23H25N3O2S/c1-17(2)28-21-10-6-7-18(14-21)15-25-23(27)26-20-9-5-8-19(13-20)16-29-22-11-3-4-12-24-22/h3-14,17H,15-16H2,1-2H3,(H2,25,26,27)
InChIKeyHYUHTSZMIWBCTQ-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.48
Rot. Bonds8

About 1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea

1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea (PubChem CID 56554852) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
PubChem CID56554852
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
SMILESCC(C)Oc1cccc(CNC(=O)Nc2cccc(CSc3ccccn3)c2)c1
InChIInChI=1S/C23H25N3O2S/c1-17(2)28-21-10-6-7-18(14-21)15-25-23(27)26-20-9-5-8-19(13-20)16-29-22-11-3-4-12-24-22/h3-14,17H,15-16H2,1-2H3,(H2,25,26,27)
InChIKeyHYUHTSZMIWBCTQ-UHFFFAOYSA-N
XLogP5.48
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide
CID 47002665
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554700
1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554669
1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554405
1-(3-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 100595465
1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554413
2-(2-fluorophenyl)sulfanyl-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide
CID 52803481
3-[[3-(pyridin-2-ylsulfanylmethyl)anilino]methyl]benzamide
CID 71913452
2-[3-[2-(3-propan-2-yloxyphenyl)ethylcarbamoylamino]phenyl]acetamide
CID 118791176
1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56566322
[1-oxo-1-[3-(pyridin-2-ylsulfanylmethyl)anilino]propan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 167757002
1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554634

Frequently Asked Questions

What is the IUPAC name of 1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The IUPAC name of 1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea (CID 56554852) is 1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea.
What is the SMILES notation for 1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The canonical SMILES for 1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea is CC(C)Oc1cccc(CNC(=O)Nc2cccc(CSc3ccccn3)c2)c1.
What is the InChIKey of 1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The InChIKey is HYUHTSZMIWBCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-17(2)28-21-10-6-7-18(14-21)15-25-23(27)26-20-9-5-8-19(13-20)16-29-22-11-3-4-12-24-22/h3-14,17H,15-16H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea has a molecular weight of 407.54 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea is sourced from PubChem (CID 56554852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).