N,N-diethyl-1-(naphthalen-1-ylcarbamothioyl)piperidine-3-carboxamide

C21H27N3OS — CID 2882903

IUPACN,N-diethyl-1-(naphthalen-1-ylcarbamothioyl)piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(C(=S)Nc2cccc3ccccc23)C1
InChIInChI=1S/C21H27N3OS/c1-3-23(4-2)20(25)17-11-8-14-24(15-17)21(26)22-19-13-7-10-16-9-5-6-12-18(16)19/h5-7,9-10,12-13,17H,3-4,8,11,14-15H2,1-2H3,(H,22,26)
InChIKeyIDLPNJUERRMTHO-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.12
Rot. Bonds4

About N,N-diethyl-1-(naphthalen-1-ylcarbamothioyl)piperidine-3-carboxamide

N,N-diethyl-1-(naphthalen-1-ylcarbamothioyl)piperidine-3-carboxamide (PubChem CID 2882903) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is N,N-diethyl-1-(naphthalen-1-ylcarbamothioyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-(naphthalen-1-ylcarbamothioyl)piperidine-3-carboxamide
PubChem CID2882903
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC NameN,N-diethyl-1-(naphthalen-1-ylcarbamothioyl)piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(C(=S)Nc2cccc3ccccc23)C1
InChIInChI=1S/C21H27N3OS/c1-3-23(4-2)20(25)17-11-8-14-24(15-17)21(26)22-19-13-7-10-16-9-5-6-12-18(16)19/h5-7,9-10,12-13,17H,3-4,8,11,14-15H2,1-2H3,(H,22,26)
InChIKeyIDLPNJUERRMTHO-UHFFFAOYSA-N
XLogP4.12
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N,N-diethyl-1-(naphthalen-1-ylcarbamothioyl)piperidine-3-carboxamide?
The IUPAC name of N,N-diethyl-1-(naphthalen-1-ylcarbamothioyl)piperidine-3-carboxamide (CID 2882903) is N,N-diethyl-1-(naphthalen-1-ylcarbamothioyl)piperidine-3-carboxamide.
What is the SMILES notation for N,N-diethyl-1-(naphthalen-1-ylcarbamothioyl)piperidine-3-carboxamide?
The canonical SMILES for N,N-diethyl-1-(naphthalen-1-ylcarbamothioyl)piperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(C(=S)Nc2cccc3ccccc23)C1.
What is the InChIKey of N,N-diethyl-1-(naphthalen-1-ylcarbamothioyl)piperidine-3-carboxamide?
The InChIKey is IDLPNJUERRMTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-3-23(4-2)20(25)17-11-8-14-24(15-17)21(26)22-19-13-7-10-16-9-5-6-12-18(16)19/h5-7,9-10,12-13,17H,3-4,8,11,14-15H2,1-2H3,(H,22,26).
What are the key properties of N,N-diethyl-1-(naphthalen-1-ylcarbamothioyl)piperidine-3-carboxamide?
N,N-diethyl-1-(naphthalen-1-ylcarbamothioyl)piperidine-3-carboxamide has a molecular weight of 369.53 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-(naphthalen-1-ylcarbamothioyl)piperidine-3-carboxamide is sourced from PubChem (CID 2882903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).