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
SMILESO=C(NC(=S)Nc1ccccc1C(=O)N1CCCCC1)c1cc(Cl)cc(Cl)c1
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
MW436.36 g/mol
LogP4.75
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 436.36 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 Weight436.36 g/mol
Exact Mass435.06
IUPAC Name3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)N1CCCCC1)c1cc(Cl)cc(Cl)c1
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
XLogP4.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 4937958
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4938002
3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4936132
3,5-dichloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196698
2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 4937041
3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4932847
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4937991
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953102
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725
3,5-dichloro-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 17133732
N-[2-(azepane-1-carbonyl)phenyl]-2-chlorobenzamide
CID 2985638
3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150093

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 O=C(NC(=S)Nc1ccccc1C(=O)N1CCCCC1)c1cc(Cl)cc(Cl)c1.
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 436.36 g/mol, XLogP of 4.75, 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).