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

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CID 9868877
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CID 10477575
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CID 11026634
CID 11026634
CID 16737832
CID 16737832
CID 16737981
CID 16737981
CID 21937689
CID 21937689
CID 22393375
CID 22393375
CID 44136010
CID 44136010
CID 44136011
CID 44136011
CID 44136140
CID 44136140

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).