[3-[5-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]thiourea

C21H25ClN4O2S — CID 42641409

IUPAC[3-[5-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCN2CCN(c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C21H25ClN4O2S/c22-16-7-9-18(10-8-16)26-13-12-25(21(26)27)11-2-1-3-14-28-19-6-4-5-17(15-19)24-20(23)29/h4-10,15H,1-3,11-14H2,(H3,23,24,29)
InChIKeyBXIWBFFCOPRROD-UHFFFAOYSA-N
MW432.98 g/mol
LogP4.49
Rot. Bonds9

About [3-[5-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]thiourea

[3-[5-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]thiourea (PubChem CID 42641409) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is [3-[5-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]thiourea.

Molecular Properties

Compound Name[3-[5-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]thiourea
PubChem CID42641409
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC Name[3-[5-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCN2CCN(c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C21H25ClN4O2S/c22-16-7-9-18(10-8-16)26-13-12-25(21(26)27)11-2-1-3-14-28-19-6-4-5-17(15-19)24-20(23)29/h4-10,15H,1-3,11-14H2,(H3,23,24,29)
InChIKeyBXIWBFFCOPRROD-UHFFFAOYSA-N
XLogP4.49
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]thiourea?
The IUPAC name of [3-[5-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]thiourea (CID 42641409) is [3-[5-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]thiourea.
What is the SMILES notation for [3-[5-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]thiourea?
The canonical SMILES for [3-[5-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]thiourea is NC(=S)Nc1cccc(OCCCCCN2CCN(c3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of [3-[5-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]thiourea?
The InChIKey is BXIWBFFCOPRROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c22-16-7-9-18(10-8-16)26-13-12-25(21(26)27)11-2-1-3-14-28-19-6-4-5-17(15-19)24-20(23)29/h4-10,15H,1-3,11-14H2,(H3,23,24,29).
What are the key properties of [3-[5-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]thiourea?
[3-[5-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]thiourea has a molecular weight of 432.98 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]thiourea is sourced from PubChem (CID 42641409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).