3-(1-acetylpiperidin-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide

C19H26ClN3OS — CID 121238333

IUPAC3-(1-acetylpiperidin-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide
SMILESCC(=O)N1CCCCC1C1CCCN(C(=S)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H26ClN3OS/c1-14(24)23-12-3-2-6-18(23)15-5-4-11-22(13-15)19(25)21-17-9-7-16(20)8-10-17/h7-10,15,18H,2-6,11-13H2,1H3,(H,21,25)
InChIKeyGEMPQUZQTAHVDX-UHFFFAOYSA-N
MW379.96 g/mol
LogP4.15
Rot. Bonds2

About 3-(1-acetylpiperidin-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide

3-(1-acetylpiperidin-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide (PubChem CID 121238333) has the molecular formula C19H26ClN3OS and a molecular weight of 379.96 g/mol. Its IUPAC name is 3-(1-acetylpiperidin-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name3-(1-acetylpiperidin-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide
PubChem CID121238333
Molecular FormulaC19H26ClN3OS
Molecular Weight379.96 g/mol
Exact Mass379.15
IUPAC Name3-(1-acetylpiperidin-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide
SMILESCC(=O)N1CCCCC1C1CCCN(C(=S)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H26ClN3OS/c1-14(24)23-12-3-2-6-18(23)15-5-4-11-22(13-15)19(25)21-17-9-7-16(20)8-10-17/h7-10,15,18H,2-6,11-13H2,1H3,(H,21,25)
InChIKeyGEMPQUZQTAHVDX-UHFFFAOYSA-N
XLogP4.15
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.96
LogP ≤ 54.15
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

1-[[(3R)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-chlorophenyl)thiourea
CID 9317527
N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide
CID 78962558
(4aS,8aR)-N-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657632
(4aR,8aR)-N-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657629
methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743307
1-[3-(1-acetylpiperidin-2-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 126835765
methyl (3S)-1-[(4-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 79039467
(3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide
CID 2545018
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
(2R)-N-(4-chlorophenyl)-1-(methylcarbamothioyl)pyrrolidine-2-carboxamide
CID 899037
N-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide
CID 78962641

Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylpiperidin-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide?
The IUPAC name of 3-(1-acetylpiperidin-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide (CID 121238333) is 3-(1-acetylpiperidin-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 3-(1-acetylpiperidin-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide?
The canonical SMILES for 3-(1-acetylpiperidin-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide is CC(=O)N1CCCCC1C1CCCN(C(=S)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(1-acetylpiperidin-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide?
The InChIKey is GEMPQUZQTAHVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3OS/c1-14(24)23-12-3-2-6-18(23)15-5-4-11-22(13-15)19(25)21-17-9-7-16(20)8-10-17/h7-10,15,18H,2-6,11-13H2,1H3,(H,21,25).
What are the key properties of 3-(1-acetylpiperidin-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide?
3-(1-acetylpiperidin-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide has a molecular weight of 379.96 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylpiperidin-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 121238333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).