1-[3-[5-[3-(4-benzylphenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea

C28H32N4O3S — CID 87306839

IUPAC1-[3-[5-[3-(4-benzylphenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea
SMILESNC(=O)N(S)c1cccc(OCCCCCN2CCN(c3ccc(Cc4ccccc4)cc3)C2=O)c1
InChIInChI=1S/C28H32N4O3S/c29-27(33)32(36)25-10-7-11-26(21-25)35-19-6-2-5-16-30-17-18-31(28(30)34)24-14-12-23(13-15-24)20-22-8-3-1-4-9-22/h1,3-4,7-15,21,36H,2,5-6,16-20H2,(H2,29,33)
InChIKeyOUBBQTISJIKFEY-UHFFFAOYSA-N
MW504.66 g/mol
LogP5.50
Rot. Bonds11

About 1-[3-[5-[3-(4-benzylphenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea

1-[3-[5-[3-(4-benzylphenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea (PubChem CID 87306839) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 1-[3-[5-[3-(4-benzylphenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[3-[5-[3-(4-benzylphenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea
PubChem CID87306839
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name1-[3-[5-[3-(4-benzylphenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea
SMILESNC(=O)N(S)c1cccc(OCCCCCN2CCN(c3ccc(Cc4ccccc4)cc3)C2=O)c1
InChIInChI=1S/C28H32N4O3S/c29-27(33)32(36)25-10-7-11-26(21-25)35-19-6-2-5-16-30-17-18-31(28(30)34)24-14-12-23(13-15-24)20-22-8-3-1-4-9-22/h1,3-4,7-15,21,36H,2,5-6,16-20H2,(H2,29,33)
InChIKeyOUBBQTISJIKFEY-UHFFFAOYSA-N
XLogP5.50
TPSA79.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[5-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea
CID 87306524
1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea
CID 87307262
1-[3-[5-(3-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea
CID 87605203
1-[3-[5-(2-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea
CID 87639182
1-[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]-1-sulfanylurea
CID 91139201
1-[3-[5-(2-chloro-4-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea
CID 87759179
1-[3-(5-isoquinolin-5-yloxypentoxy)phenyl]-1-sulfanylurea
CID 87604001
1-[3-(1-phenoxypentoxy)phenyl]-1-sulfanylurea
CID 91085623
1-[5-[4-(4-bromophenyl)phenoxy]pentyl]-3-pyridin-4-ylimidazolidin-2-one
CID 10367867
1-(4-chlorophenyl)-3-[5-[3-(4-methoxyphenoxy)propoxy]pentyl]imidazolidin-2-one
CID 12986486
benzyl-[3-(9-oxononoxy)phenyl]carbamic acid
CID 89266873
oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane
CID 155512264

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[3-(4-benzylphenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea?
The IUPAC name of 1-[3-[5-[3-(4-benzylphenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea (CID 87306839) is 1-[3-[5-[3-(4-benzylphenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea.
What is the SMILES notation for 1-[3-[5-[3-(4-benzylphenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea?
The canonical SMILES for 1-[3-[5-[3-(4-benzylphenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea is NC(=O)N(S)c1cccc(OCCCCCN2CCN(c3ccc(Cc4ccccc4)cc3)C2=O)c1.
What is the InChIKey of 1-[3-[5-[3-(4-benzylphenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea?
The InChIKey is OUBBQTISJIKFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c29-27(33)32(36)25-10-7-11-26(21-25)35-19-6-2-5-16-30-17-18-31(28(30)34)24-14-12-23(13-15-24)20-22-8-3-1-4-9-22/h1,3-4,7-15,21,36H,2,5-6,16-20H2,(H2,29,33).
What are the key properties of 1-[3-[5-[3-(4-benzylphenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea?
1-[3-[5-[3-(4-benzylphenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea has a molecular weight of 504.66 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[3-(4-benzylphenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea is sourced from PubChem (CID 87306839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).