4-(4-methylbenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide

C19H26N2O2S — CID 3223579

IUPAC4-(4-methylbenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
SMILESCc1ccc(C(=O)C2CCN(C(=S)NCC3CCCO3)CC2)cc1
InChIInChI=1S/C19H26N2O2S/c1-14-4-6-15(7-5-14)18(22)16-8-10-21(11-9-16)19(24)20-13-17-3-2-12-23-17/h4-7,16-17H,2-3,8-13H2,1H3,(H,20,24)
InChIKeyWGRFTNDLTNCLKQ-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.94
Rot. Bonds4

About 4-(4-methylbenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide

4-(4-methylbenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide (PubChem CID 3223579) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 4-(4-methylbenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-methylbenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
PubChem CID3223579
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name4-(4-methylbenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
SMILESCc1ccc(C(=O)C2CCN(C(=S)NCC3CCCO3)CC2)cc1
InChIInChI=1S/C19H26N2O2S/c1-14-4-6-15(7-5-14)18(22)16-8-10-21(11-9-16)19(24)20-13-17-3-2-12-23-17/h4-7,16-17H,2-3,8-13H2,1H3,(H,20,24)
InChIKeyWGRFTNDLTNCLKQ-UHFFFAOYSA-N
XLogP2.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methylphenyl 1-[(prop-2-enylamino)thioxomethyl](4-piperidyl) ketone
CID 2741445
4-(4-Methyl-benzoyl)-piperidine-1-carbothioic acid (2-methoxy-ethyl)-amide
CID 3223567
4-(4-Methyl-benzoyl)-piperidine-1-carbothioic acid (3-ethoxy-propyl)-amide
CID 3223575
4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 2908925
4-tert-butyl-N-{[(tetrahydro-2-furanylmethyl)amino]carbonothioyl}benzamide
CID 2947452
4-(4-Fluoro-benzoyl)-piperidine-1-carbothioic acid (2-methoxy-ethyl)-amide
CID 3223568
4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
CID 3223580
4-(4-Methyl-benzoyl)-piperidine-1-carbothioic acid (3-isopropoxy-propyl)-amide
CID 3223604
4-(4-Fluoro-benzoyl)-piperidine-1-carbothioic acid (3-isopropoxy-propyl)-amide
CID 3223605
4-(4-methylbenzoyl)-N-propylpiperidine-1-carbothioamide
CID 2741442
4-(4-fluorobenzoyl)-N-(3-methoxypropyl)piperidine-1-carbothioamide
CID 3223572
N-(3-ethoxypropyl)-4-(4-fluorobenzoyl)piperidine-1-carbothioamide
CID 3223576

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylbenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(4-methylbenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide (CID 3223579) is 4-(4-methylbenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(4-methylbenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(4-methylbenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide is Cc1ccc(C(=O)C2CCN(C(=S)NCC3CCCO3)CC2)cc1.
What is the InChIKey of 4-(4-methylbenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide?
The InChIKey is WGRFTNDLTNCLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-14-4-6-15(7-5-14)18(22)16-8-10-21(11-9-16)19(24)20-13-17-3-2-12-23-17/h4-7,16-17H,2-3,8-13H2,1H3,(H,20,24).
What are the key properties of 4-(4-methylbenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide?
4-(4-methylbenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide has a molecular weight of 346.50 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylbenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3223579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).