[2-(4-methoxyphenyl)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate

C21H26N3O2S+ — CID 9457326

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
SMILESCOc1ccc(C(=O)CS/C(=N\c2ccccc2)N2CC[NH+](C)CC2)cc1
InChIInChI=1S/C21H25N3O2S/c1-23-12-14-24(15-13-23)21(22-18-6-4-3-5-7-18)27-16-20(25)17-8-10-19(26-2)11-9-17/h3-11H,12-16H2,1-2H3/p+1/b22-21-
InChIKeyHBXAPYPKSACZFZ-DQRAZIAOSA-O
MW384.53 g/mol
LogP2.13
Rot. Bonds5

About [2-(4-methoxyphenyl)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate

[2-(4-methoxyphenyl)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate (PubChem CID 9457326) has the molecular formula C21H26N3O2S+ and a molecular weight of 384.53 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
PubChem CID9457326
Molecular FormulaC21H26N3O2S+
Molecular Weight384.53 g/mol
Exact Mass384.17
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
SMILESCOc1ccc(C(=O)CS/C(=N\c2ccccc2)N2CC[NH+](C)CC2)cc1
InChIInChI=1S/C21H25N3O2S/c1-23-12-14-24(15-13-23)21(22-18-6-4-3-5-7-18)27-16-20(25)17-8-10-19(26-2)11-9-17/h3-11H,12-16H2,1-2H3/p+1/b22-21-
InChIKeyHBXAPYPKSACZFZ-DQRAZIAOSA-O
XLogP2.13
TPSA46.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
[2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9457019
[2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9457333
[2-(4-methoxyphenyl)-2-oxoethyl] morpholine-4-carbodithioate
CID 24894420
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422698
phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide
CID 17388356
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366218
[2-(4-nitrophenyl)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
CID 9457396
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
[2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate
CID 71674207

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate (CID 9457326) is [2-(4-methoxyphenyl)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate is COc1ccc(C(=O)CS/C(=N\c2ccccc2)N2CC[NH+](C)CC2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate?
The InChIKey is HBXAPYPKSACZFZ-DQRAZIAOSA-O. The full InChI is InChI=1S/C21H25N3O2S/c1-23-12-14-24(15-13-23)21(22-18-6-4-3-5-7-18)27-16-20(25)17-8-10-19(26-2)11-9-17/h3-11H,12-16H2,1-2H3/p+1/b22-21-.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate?
[2-(4-methoxyphenyl)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate has a molecular weight of 384.53 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate is sourced from PubChem (CID 9457326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).