2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide

C16H25N4O2S+ — CID 9217793

IUPAC2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide
SMILESCOc1cccc(NC(=S)N2CC[NH+](CC(=O)N(C)C)CC2)c1
InChIInChI=1S/C16H24N4O2S/c1-18(2)15(21)12-19-7-9-20(10-8-19)16(23)17-13-5-4-6-14(11-13)22-3/h4-6,11H,7-10,12H2,1-3H3,(H,17,23)/p+1
InChIKeyFWGCEXHLJOYUKN-UHFFFAOYSA-O
MW337.47 g/mol
LogP-0.32
Rot. Bonds4

About 2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide

2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide (PubChem CID 9217793) has the molecular formula C16H25N4O2S+ and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide
PubChem CID9217793
Molecular FormulaC16H25N4O2S+
Molecular Weight337.47 g/mol
Exact Mass337.17
IUPAC Name2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide
SMILESCOc1cccc(NC(=S)N2CC[NH+](CC(=O)N(C)C)CC2)c1
InChIInChI=1S/C16H24N4O2S/c1-18(2)15(21)12-19-7-9-20(10-8-19)16(23)17-13-5-4-6-14(11-13)22-3/h4-6,11H,7-10,12H2,1-3H3,(H,17,23)/p+1
InChIKeyFWGCEXHLJOYUKN-UHFFFAOYSA-O
XLogP-0.32
TPSA49.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
CID 8600516
N-(3-methoxyphenyl)thiomorpholine-4-carbothioamide
CID 125475588
2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 8549129
2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583684
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
N-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214441
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137
3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide
CID 4095866
N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 19655165
4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide
CID 9240451
4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8658304
N-(3-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3480604

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide (CID 9217793) is 2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide is COc1cccc(NC(=S)N2CC[NH+](CC(=O)N(C)C)CC2)c1.
What is the InChIKey of 2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide?
The InChIKey is FWGCEXHLJOYUKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24N4O2S/c1-18(2)15(21)12-19-7-9-20(10-8-19)16(23)17-13-5-4-6-14(11-13)22-3/h4-6,11H,7-10,12H2,1-3H3,(H,17,23)/p+1.
What are the key properties of 2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide?
2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide has a molecular weight of 337.47 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 9217793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).