1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylthiourea

C29H32Cl2N4O2S2 — CID 44536659

IUPAC1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylthiourea
SMILESCS(=O)(=O)N1CC2(CCN(CCC(NC(=S)Nc3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIInChI=1S/C29H32Cl2N4O2S2/c1-39(36,37)35-20-29(23-9-5-6-10-27(23)35)14-17-34(18-15-29)16-13-26(21-11-12-24(30)25(31)19-21)33-28(38)32-22-7-3-2-4-8-22/h2-12,19,26H,13-18,20H2,1H3,(H2,32,33,38)
InChIKeyAVGGLWCCZIZIFS-UHFFFAOYSA-N
MW603.64 g/mol
LogP6.22
Rot. Bonds7

About 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylthiourea

1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylthiourea (PubChem CID 44536659) has the molecular formula C29H32Cl2N4O2S2 and a molecular weight of 603.64 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylthiourea
PubChem CID44536659
Molecular FormulaC29H32Cl2N4O2S2
Molecular Weight603.64 g/mol
Exact Mass602.13
IUPAC Name1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylthiourea
SMILESCS(=O)(=O)N1CC2(CCN(CCC(NC(=S)Nc3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIInChI=1S/C29H32Cl2N4O2S2/c1-39(36,37)35-20-29(23-9-5-6-10-27(23)35)14-17-34(18-15-29)16-13-26(21-11-12-24(30)25(31)19-21)33-28(38)32-22-7-3-2-4-8-22/h2-12,19,26H,13-18,20H2,1H3,(H2,32,33,38)
InChIKeyAVGGLWCCZIZIFS-UHFFFAOYSA-N
XLogP6.22
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylthiourea 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-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylthiourea?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylthiourea (CID 44536659) is 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylthiourea.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylthiourea?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylthiourea is CS(=O)(=O)N1CC2(CCN(CCC(NC(=S)Nc3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylthiourea?
The InChIKey is AVGGLWCCZIZIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O2S2/c1-39(36,37)35-20-29(23-9-5-6-10-27(23)35)14-17-34(18-15-29)16-13-26(21-11-12-24(30)25(31)19-21)33-28(38)32-22-7-3-2-4-8-22/h2-12,19,26H,13-18,20H2,1H3,(H2,32,33,38).
What are the key properties of 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylthiourea?
1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylthiourea has a molecular weight of 603.64 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylthiourea is sourced from PubChem (CID 44536659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).