1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea

C23H29ClN4O2S2 — CID 87307262

IUPAC1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea
SMILESNC(=O)N(S)c1cccc(OCCCCCCCN2CCN(c3ccc(Cl)cc3)C2=S)c1
InChIInChI=1S/C23H29ClN4O2S2/c24-18-9-11-19(12-10-18)27-15-14-26(23(27)31)13-4-2-1-3-5-16-30-21-8-6-7-20(17-21)28(32)22(25)29/h6-12,17,32H,1-5,13-16H2,(H2,25,29)
InChIKeyGMADFTZSYVSQLY-UHFFFAOYSA-N
MW493.10 g/mol
LogP5.51
Rot. Bonds11

About 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea

1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea (PubChem CID 87307262) has the molecular formula C23H29ClN4O2S2 and a molecular weight of 493.10 g/mol. Its IUPAC name is 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea
PubChem CID87307262
Molecular FormulaC23H29ClN4O2S2
Molecular Weight493.10 g/mol
Exact Mass492.14
IUPAC Name1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea
SMILESNC(=O)N(S)c1cccc(OCCCCCCCN2CCN(c3ccc(Cl)cc3)C2=S)c1
InChIInChI=1S/C23H29ClN4O2S2/c24-18-9-11-19(12-10-18)27-15-14-26(23(27)31)13-4-2-1-3-5-16-30-21-8-6-7-20(17-21)28(32)22(25)29/h6-12,17,32H,1-5,13-16H2,(H2,25,29)
InChIKeyGMADFTZSYVSQLY-UHFFFAOYSA-N
XLogP5.51
TPSA62.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.10
LogP ≤ 55.51
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'}

Analyze 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea?
The IUPAC name of 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea (CID 87307262) is 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea.
What is the SMILES notation for 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea?
The canonical SMILES for 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea is NC(=O)N(S)c1cccc(OCCCCCCCN2CCN(c3ccc(Cl)cc3)C2=S)c1.
What is the InChIKey of 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea?
The InChIKey is GMADFTZSYVSQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2S2/c24-18-9-11-19(12-10-18)27-15-14-26(23(27)31)13-4-2-1-3-5-16-30-21-8-6-7-20(17-21)28(32)22(25)29/h6-12,17,32H,1-5,13-16H2,(H2,25,29).
What are the key properties of 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea?
1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea has a molecular weight of 493.10 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea is sourced from PubChem (CID 87307262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).