4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide

C16H22N2S — CID 19654179

IUPAC4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide
SMILESC=CCNC(=S)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C16H22N2S/c1-2-10-17-16(19)18-11-8-15(9-12-18)13-14-6-4-3-5-7-14/h2-7,15H,1,8-13H2,(H,17,19)
InChIKeyJOWWLIXWCOGMJD-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.00
Rot. Bonds4

About 4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide

4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide (PubChem CID 19654179) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide
PubChem CID19654179
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide
SMILESC=CCNC(=S)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C16H22N2S/c1-2-10-17-16(19)18-11-8-15(9-12-18)13-14-6-4-3-5-7-14/h2-7,15H,1,8-13H2,(H,17,19)
InChIKeyJOWWLIXWCOGMJD-UHFFFAOYSA-N
XLogP3.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 17298095
2-(4-benzylpiperidin-1-yl)-N-prop-2-enylpyrimidine-5-carboxamide
CID 109247732
4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide
CID 134103063
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-prop-2-enylguanidine
CID 111759331
(4-benzylpiperidin-1-yl)-[5-(prop-2-enylamino)-2-pyridinyl]methanone
CID 109180504
4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide
CID 3383275
4-benzyl-N-phenylpiperidine-1-carboxamide
CID 5064762
4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide
CID 8726052
(4-benzylpiperidin-1-yl)-[4-(prop-2-enylamino)-2-pyridinyl]methanone
CID 109202348
(4-benzylpiperidin-1-yl)-[5-(prop-2-enylamino)-3-pyridinyl]methanone
CID 109224224
4-benzyl-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 108867010

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide (CID 19654179) is 4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide is C=CCNC(=S)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide?
The InChIKey is JOWWLIXWCOGMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-2-10-17-16(19)18-11-8-15(9-12-18)13-14-6-4-3-5-7-14/h2-7,15H,1,8-13H2,(H,17,19).
What are the key properties of 4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide?
4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide has a molecular weight of 274.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide is sourced from PubChem (CID 19654179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).