1-(benzhydrylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide

C24H31N3OS — CID 3785270

IUPAC1-(benzhydrylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(C(=S)NC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C24H31N3OS/c1-3-26(4-2)23(28)21-16-11-17-27(18-21)24(29)25-22(19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-10,12-15,21-22H,3-4,11,16-18H2,1-2H3,(H,25,29)
InChIKeyFABMUQBEXAWLMJ-UHFFFAOYSA-N
MW409.60 g/mol
LogP4.23
Rot. Bonds6

About 1-(benzhydrylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide

1-(benzhydrylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide (PubChem CID 3785270) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is 1-(benzhydrylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(benzhydrylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide
PubChem CID3785270
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC Name1-(benzhydrylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(C(=S)NC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C24H31N3OS/c1-3-26(4-2)23(28)21-16-11-17-27(18-21)24(29)25-22(19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-10,12-15,21-22H,3-4,11,16-18H2,1-2H3,(H,25,29)
InChIKeyFABMUQBEXAWLMJ-UHFFFAOYSA-N
XLogP4.23
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 40620948
1-N-[3-[[3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 3574463
(3R)-1-N,1-N-diethyl-3-N-[(2R)-2-phenylpropyl]piperidine-1,3-dicarboxamide
CID 51941120
1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide
CID 3785277
1-[(5-chloro-2-methoxyphenyl)carbamothioyl]-N,N-diethylpiperidine-3-carboxamide
CID 3785342
methyl 2-[[3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]benzoate
CID 23994751
1-N-(4-chlorophenyl)-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 3697126
N-benzyl-N-ethyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxamide
CID 110344215
(3R)-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 81120555
(3S)-3-N-[(2-ethoxyphenyl)methyl]-3-N-ethylpiperidine-1,3-dicarboxamide
CID 95141759
(3R)-3-N-[(2-ethoxyphenyl)methyl]-3-N-ethylpiperidine-1,3-dicarboxamide
CID 95141758
(3R)-N,N-diethyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidine-3-carboxamide
CID 782727

Frequently Asked Questions

What is the IUPAC name of 1-(benzhydrylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of 1-(benzhydrylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide (CID 3785270) is 1-(benzhydrylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(benzhydrylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for 1-(benzhydrylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(C(=S)NC(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 1-(benzhydrylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is FABMUQBEXAWLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-3-26(4-2)23(28)21-16-11-17-27(18-21)24(29)25-22(19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-10,12-15,21-22H,3-4,11,16-18H2,1-2H3,(H,25,29).
What are the key properties of 1-(benzhydrylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide?
1-(benzhydrylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 409.60 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzhydrylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 3785270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).