1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea

C22H31N3O4S — CID 56566322

IUPAC1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
SMILESCC(C)OCCOCC(O)CN(C)C(=O)Nc1cccc(CSc2ccccn2)c1
InChIInChI=1S/C22H31N3O4S/c1-17(2)29-12-11-28-15-20(26)14-25(3)22(27)24-19-8-6-7-18(13-19)16-30-21-9-4-5-10-23-21/h4-10,13,17,20,26H,11-12,14-16H2,1-3H3,(H,24,27)
InChIKeyQYNILPQIKJWJJQ-UHFFFAOYSA-N
MW433.57 g/mol
LogP3.64
Rot. Bonds12

About 1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea

1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea (PubChem CID 56566322) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
PubChem CID56566322
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Name1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
SMILESCC(C)OCCOCC(O)CN(C)C(=O)Nc1cccc(CSc2ccccn2)c1
InChIInChI=1S/C22H31N3O4S/c1-17(2)29-12-11-28-15-20(26)14-25(3)22(27)24-19-8-6-7-18(13-19)16-30-21-9-4-5-10-23-21/h4-10,13,17,20,26H,11-12,14-16H2,1-3H3,(H,24,27)
InChIKeyQYNILPQIKJWJJQ-UHFFFAOYSA-N
XLogP3.64
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554634
1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554405
N-(2,6-dimethylphenyl)-2-[methyl-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]amino]acetamide
CID 56554759
2-chloro-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide
CID 47002665
1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554852
3-(3-acetylphenyl)-1-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-1-methylurea
CID 52511984
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide
CID 47091088
2-(2-fluorophenyl)sulfanyl-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide
CID 52803481
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554700
1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-methylurea
CID 56566060
2-[2-hydroxyethyl(2-phenylethyl)amino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide
CID 86942896
1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554669

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The IUPAC name of 1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea (CID 56566322) is 1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea.
What is the SMILES notation for 1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The canonical SMILES for 1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea is CC(C)OCCOCC(O)CN(C)C(=O)Nc1cccc(CSc2ccccn2)c1.
What is the InChIKey of 1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The InChIKey is QYNILPQIKJWJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-17(2)29-12-11-28-15-20(26)14-25(3)22(27)24-19-8-6-7-18(13-19)16-30-21-9-4-5-10-23-21/h4-10,13,17,20,26H,11-12,14-16H2,1-3H3,(H,24,27).
What are the key properties of 1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea has a molecular weight of 433.57 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea is sourced from PubChem (CID 56566322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).