4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide

C14H18ClN3OS — CID 2477691

IUPAC4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
SMILESCC(=O)N1CCN(C(=S)Nc2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C14H18ClN3OS/c1-10-3-4-12(9-13(10)15)16-14(20)18-7-5-17(6-8-18)11(2)19/h3-4,9H,5-8H2,1-2H3,(H,16,20)
InChIKeyYDLMIELYTDJZGE-UHFFFAOYSA-N
MW311.84 g/mol
LogP2.51
Rot. Bonds1

About 4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide

4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide (PubChem CID 2477691) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
PubChem CID2477691
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
SMILESCC(=O)N1CCN(C(=S)Nc2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C14H18ClN3OS/c1-10-3-4-12(9-13(10)15)16-14(20)18-7-5-17(6-8-18)11(2)19/h3-4,9H,5-8H2,1-2H3,(H,16,20)
InChIKeyYDLMIELYTDJZGE-UHFFFAOYSA-N
XLogP2.51
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 52.51
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

4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide
CID 8677257
N-(3-chloro-4-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide
CID 8560220
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
(3S)-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-3-carboxamide
CID 9068498
2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide
CID 9097200
(3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide
CID 8669572
2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide
CID 109254821
N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
CID 4225645
4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide
CID 3550646
N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 19629994
4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23962507

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide (CID 2477691) is 4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide is CC(=O)N1CCN(C(=S)Nc2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is YDLMIELYTDJZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-10-3-4-12(9-13(10)15)16-14(20)18-7-5-17(6-8-18)11(2)19/h3-4,9H,5-8H2,1-2H3,(H,16,20).
What are the key properties of 4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide?
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 311.84 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2477691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).