1-[3-[5-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea

C21H25ClN4O2S2 — CID 87306524

IUPAC1-[3-[5-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea
SMILESNC(=O)N(S)c1cccc(OCCCCCN2CCN(c3ccc(Cl)cc3)C2=S)c1
InChIInChI=1S/C21H25ClN4O2S2/c22-16-7-9-17(10-8-16)25-13-12-24(21(25)29)11-2-1-3-14-28-19-6-4-5-18(15-19)26(30)20(23)27/h4-10,15,30H,1-3,11-14H2,(H2,23,27)
InChIKeyHHMBOEZMVQYABN-UHFFFAOYSA-N
MW465.04 g/mol
LogP4.73
Rot. Bonds9

About 1-[3-[5-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea

1-[3-[5-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea (PubChem CID 87306524) has the molecular formula C21H25ClN4O2S2 and a molecular weight of 465.04 g/mol. Its IUPAC name is 1-[3-[5-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[3-[5-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea
PubChem CID87306524
Molecular FormulaC21H25ClN4O2S2
Molecular Weight465.04 g/mol
Exact Mass464.11
IUPAC Name1-[3-[5-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea
SMILESNC(=O)N(S)c1cccc(OCCCCCN2CCN(c3ccc(Cl)cc3)C2=S)c1
InChIInChI=1S/C21H25ClN4O2S2/c22-16-7-9-17(10-8-16)25-13-12-24(21(25)29)11-2-1-3-14-28-19-6-4-5-18(15-19)26(30)20(23)27/h4-10,15,30H,1-3,11-14H2,(H2,23,27)
InChIKeyHHMBOEZMVQYABN-UHFFFAOYSA-N
XLogP4.73
TPSA62.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.04
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea
CID 87307262
1-[3-[5-[3-(4-benzylphenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea
CID 87306839
1-[3-[5-(3-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea
CID 87605203
1-[3-[5-(2-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea
CID 87639182
1-[3-[5-(2-chloro-4-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea
CID 87759179
1-[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]-1-sulfanylurea
CID 91139201
1-[3-[1-[3-(4-cyclohexylphenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea
CID 91351140
1-[3-(5-isoquinolin-5-yloxypentoxy)phenyl]-1-sulfanylurea
CID 87604001
1-(4-chlorophenyl)-3-[5-[3-(4-methoxyphenoxy)propoxy]pentyl]imidazolidin-2-one
CID 12986486
1-butyl-3-(3-phenylmethoxyphenyl)imidazolidine-2-thione
CID 24797907
1-[6-(3-chlorophenoxy)hexyl]piperidine
CID 2057716
1-[6-(3-chlorophenoxy)hexyl]azepane
CID 127038677

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea?
The IUPAC name of 1-[3-[5-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea (CID 87306524) is 1-[3-[5-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea.
What is the SMILES notation for 1-[3-[5-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea?
The canonical SMILES for 1-[3-[5-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea is NC(=O)N(S)c1cccc(OCCCCCN2CCN(c3ccc(Cl)cc3)C2=S)c1.
What is the InChIKey of 1-[3-[5-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea?
The InChIKey is HHMBOEZMVQYABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S2/c22-16-7-9-17(10-8-16)25-13-12-24(21(25)29)11-2-1-3-14-28-19-6-4-5-18(15-19)26(30)20(23)27/h4-10,15,30H,1-3,11-14H2,(H2,23,27).
What are the key properties of 1-[3-[5-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea?
1-[3-[5-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea has a molecular weight of 465.04 g/mol, XLogP of 4.73, 9 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-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea is sourced from PubChem (CID 87306524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).