4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide

C13H19ClN3S+ — CID 8696399

IUPAC4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide
SMILESCNC(=S)N1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H18ClN3S/c1-15-13(18)17-8-6-16(7-9-17)10-11-2-4-12(14)5-3-11/h2-5H,6-10H2,1H3,(H,15,18)/p+1
InChIKeyPAWRYGNENAAAQG-UHFFFAOYSA-O
MW284.84 g/mol
LogP0.54
Rot. Bonds2

About 4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide

4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide (PubChem CID 8696399) has the molecular formula C13H19ClN3S+ and a molecular weight of 284.84 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide
PubChem CID8696399
Molecular FormulaC13H19ClN3S+
Molecular Weight284.84 g/mol
Exact Mass284.10
IUPAC Name4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide
SMILESCNC(=S)N1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H18ClN3S/c1-15-13(18)17-8-6-16(7-9-17)10-11-2-4-12(14)5-3-11/h2-5H,6-10H2,1H3,(H,15,18)/p+1
InChIKeyPAWRYGNENAAAQG-UHFFFAOYSA-O
XLogP0.54
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.84
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide
CID 3585498
(4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione
CID 7446558
4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide
CID 2170853
N-[4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide
CID 6939888
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 8693351
N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 7470287
4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide
CID 7237332
1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992
N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 8561224
2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7330223
[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4744215
4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide
CID 4742430

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide (CID 8696399) is 4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide is CNC(=S)N1CC[NH+](Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide?
The InChIKey is PAWRYGNENAAAQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18ClN3S/c1-15-13(18)17-8-6-16(7-9-17)10-11-2-4-12(14)5-3-11/h2-5H,6-10H2,1H3,(H,15,18)/p+1.
What are the key properties of 4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide?
4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide has a molecular weight of 284.84 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 8696399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).