(4-cyano-4-phenylpiperidin-1-yl) N,N-diethylcarbamodithioate

C17H23N3S2 — CID 4651024

IUPAC(4-cyano-4-phenylpiperidin-1-yl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SN1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C17H23N3S2/c1-3-19(4-2)16(21)22-20-12-10-17(14-18,11-13-20)15-8-6-5-7-9-15/h5-9H,3-4,10-13H2,1-2H3
InChIKeyXWOPYPOLUARBKJ-UHFFFAOYSA-N
MW333.53 g/mol
LogP3.82
Rot. Bonds4

About (4-cyano-4-phenylpiperidin-1-yl) N,N-diethylcarbamodithioate

(4-cyano-4-phenylpiperidin-1-yl) N,N-diethylcarbamodithioate (PubChem CID 4651024) has the molecular formula C17H23N3S2 and a molecular weight of 333.53 g/mol. Its IUPAC name is (4-cyano-4-phenylpiperidin-1-yl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(4-cyano-4-phenylpiperidin-1-yl) N,N-diethylcarbamodithioate
PubChem CID4651024
Molecular FormulaC17H23N3S2
Molecular Weight333.53 g/mol
Exact Mass333.13
IUPAC Name(4-cyano-4-phenylpiperidin-1-yl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SN1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C17H23N3S2/c1-3-19(4-2)16(21)22-20-12-10-17(14-18,11-13-20)15-8-6-5-7-9-15/h5-9H,3-4,10-13H2,1-2H3
InChIKeyXWOPYPOLUARBKJ-UHFFFAOYSA-N
XLogP3.82
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.53
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylbutanoyl)-4-phenylpiperidine-4-carbonitrile
CID 110711531
1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile
CID 131905041
1-methylsulfonyl-4-phenylpiperidine-4-carbonitrile
CID 110711565
CID 163665844
CID 163665844
1-[(2R)-2-ethoxypropanoyl]-4-phenylpiperidine-4-carbonitrile
CID 126445072
4-cyano-N-(2-ethylphenyl)-4-phenylpiperidine-1-carboxamide
CID 3861868
1-(cyclopentanecarbonyl)-4-phenylpiperidine-4-carbonitrile
CID 110711530
N-benzyl-3-(4-cyano-4-phenylpiperidin-1-yl)-N-methylpropanamide
CID 91842439
1-benzyl-4-phenylpiperidine-4-carbonitrile;methane
CID 161359636
1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile
CID 4058342
4-cyano-N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-4-phenylpiperidine-1-carboxamide
CID 126451846
4-phenyl-1-[(2R)-2-pyrazol-1-ylbutanoyl]piperidine-4-carbonitrile
CID 97140404

Frequently Asked Questions

What is the IUPAC name of (4-cyano-4-phenylpiperidin-1-yl) N,N-diethylcarbamodithioate?
The IUPAC name of (4-cyano-4-phenylpiperidin-1-yl) N,N-diethylcarbamodithioate (CID 4651024) is (4-cyano-4-phenylpiperidin-1-yl) N,N-diethylcarbamodithioate.
What is the SMILES notation for (4-cyano-4-phenylpiperidin-1-yl) N,N-diethylcarbamodithioate?
The canonical SMILES for (4-cyano-4-phenylpiperidin-1-yl) N,N-diethylcarbamodithioate is CCN(CC)C(=S)SN1CCC(C#N)(c2ccccc2)CC1.
What is the InChIKey of (4-cyano-4-phenylpiperidin-1-yl) N,N-diethylcarbamodithioate?
The InChIKey is XWOPYPOLUARBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S2/c1-3-19(4-2)16(21)22-20-12-10-17(14-18,11-13-20)15-8-6-5-7-9-15/h5-9H,3-4,10-13H2,1-2H3.
What are the key properties of (4-cyano-4-phenylpiperidin-1-yl) N,N-diethylcarbamodithioate?
(4-cyano-4-phenylpiperidin-1-yl) N,N-diethylcarbamodithioate has a molecular weight of 333.53 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-4-phenylpiperidin-1-yl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 4651024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).