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

C18H23ClN2O2S — CID 3223581

IUPAC4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
SMILESO=C(c1ccc(Cl)cc1)C1CCN(C(=S)NCC2CCCO2)CC1
InChIInChI=1S/C18H23ClN2O2S/c19-15-5-3-13(4-6-15)17(22)14-7-9-21(10-8-14)18(24)20-12-16-2-1-11-23-16/h3-6,14,16H,1-2,7-12H2,(H,20,24)
InChIKeyXSOGIVRTHUZMPB-UHFFFAOYSA-N
MW366.91 g/mol
LogP3.29
Rot. Bonds4

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

4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide (PubChem CID 3223581) has the molecular formula C18H23ClN2O2S and a molecular weight of 366.91 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
PubChem CID3223581
Molecular FormulaC18H23ClN2O2S
Molecular Weight366.91 g/mol
Exact Mass366.12
IUPAC Name4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
SMILESO=C(c1ccc(Cl)cc1)C1CCN(C(=S)NCC2CCCO2)CC1
InChIInChI=1S/C18H23ClN2O2S/c19-15-5-3-13(4-6-15)17(22)14-7-9-21(10-8-14)18(24)20-12-16-2-1-11-23-16/h3-6,14,16H,1-2,7-12H2,(H,20,24)
InChIKeyXSOGIVRTHUZMPB-UHFFFAOYSA-N
XLogP3.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.91
LogP ≤ 53.29
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-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
CID 3223583
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19654469
4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19655033
4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 2957974
N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide
CID 6951956
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide
CID 7276428
4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19574555
4-cyano-N-(oxolan-2-ylmethyl)-4-phenylpiperidine-1-carbothioamide
CID 44757206
4-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 2795731
N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 2208369
N-(oxolan-2-ylmethyl)-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboxamide
CID 113003389
(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 825443

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide (CID 3223581) is 4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide is O=C(c1ccc(Cl)cc1)C1CCN(C(=S)NCC2CCCO2)CC1.
What is the InChIKey of 4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide?
The InChIKey is XSOGIVRTHUZMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2S/c19-15-5-3-13(4-6-15)17(22)14-7-9-21(10-8-14)18(24)20-12-16-2-1-11-23-16/h3-6,14,16H,1-2,7-12H2,(H,20,24).
What are the key properties of 4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide?
4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide has a molecular weight of 366.91 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3223581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).