3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide

C20H19Cl2N3O2S — CID 17133828

IUPAC3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESC1CCN(CC1)C(=O)C2=CC=CC=C2NC(=S)NC(=O)C3=CC(=CC(=C3)Cl)Cl
InChIInChI=1S/C20H19Cl2N3O2S/c21-14-10-13(11-15(22)12-14)18(26)24-20(28)23-17-7-3-2-6-16(17)19(27)25-8-4-1-5-9-25/h2-3,6-7,10-12H,1,4-5,8-9H2,(H2,23,24,26,28)
InChIKeyWPFDNVKVMOCYAE-UHFFFAOYSA-N
MW436.40 g/mol
LogP5.10
Rot. Bonds3

About 3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide

3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 17133828) has the molecular formula C20H19Cl2N3O2S and a molecular weight of 436.40 g/mol. Its IUPAC name is 3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID17133828
Molecular FormulaC20H19Cl2N3O2S
Molecular Weight436.40 g/mol
Exact Mass435.06
IUPAC Name3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESC1CCN(CC1)C(=O)C2=CC=CC=C2NC(=S)NC(=O)C3=CC(=CC(=C3)Cl)Cl
InChIInChI=1S/C20H19Cl2N3O2S/c21-14-10-13(11-15(22)12-14)18(26)24-20(28)23-17-7-3-2-6-16(17)19(27)25-8-4-1-5-9-25/h2-3,6-7,10-12H,1,4-5,8-9H2,(H2,23,24,26,28)
InChIKeyWPFDNVKVMOCYAE-UHFFFAOYSA-N
XLogP5.10
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity576

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.40
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 17133828) is 3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is C1CCN(CC1)C(=O)C2=CC=CC=C2NC(=S)NC(=O)C3=CC(=CC(=C3)Cl)Cl.
What is the InChIKey of 3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is WPFDNVKVMOCYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2S/c21-14-10-13(11-15(22)12-14)18(26)24-20(28)23-17-7-3-2-6-16(17)19(27)25-8-4-1-5-9-25/h2-3,6-7,10-12H,1,4-5,8-9H2,(H2,23,24,26,28).
What are the key properties of 3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 436.40 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17133828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).