[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate

C15H21ClN3O2S2+ — CID 9423310

IUPAC[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
SMILESCOc1ccc(NC(=O)CSC(=S)N2CC[NH+](C)CC2)cc1Cl
InChIInChI=1S/C15H20ClN3O2S2/c1-18-5-7-19(8-6-18)15(22)23-10-14(20)17-11-3-4-13(21-2)12(16)9-11/h3-4,9H,5-8,10H2,1-2H3,(H,17,20)/p+1
InChIKeySMSHWMDLCGTZHY-UHFFFAOYSA-O
MW374.94 g/mol
LogP1.14
Rot. Bonds4

About [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate (PubChem CID 9423310) has the molecular formula C15H21ClN3O2S2+ and a molecular weight of 374.94 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
PubChem CID9423310
Molecular FormulaC15H21ClN3O2S2+
Molecular Weight374.94 g/mol
Exact Mass374.08
IUPAC Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
SMILESCOc1ccc(NC(=O)CSC(=S)N2CC[NH+](C)CC2)cc1Cl
InChIInChI=1S/C15H20ClN3O2S2/c1-18-5-7-19(8-6-18)15(22)23-10-14(20)17-11-3-4-13(21-2)12(16)9-11/h3-4,9H,5-8,10H2,1-2H3,(H,17,20)/p+1
InChIKeySMSHWMDLCGTZHY-UHFFFAOYSA-O
XLogP1.14
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.94
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 5162545
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9423111
N-(3-chloro-4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942046
N-(3-chloro-4-methoxyphenyl)-2-(2-hydroxyethylsulfanyl)acetamide
CID 2959650
[2-(2-bromoanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
CID 9423448
N-(3-chloro-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropanamide
CID 108943532
2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 105353137
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 2978975
N-(3-chloro-4-methoxyphenyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 51891778
[2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606979
N-(3-chloro-4-methoxyphenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)acetamide
CID 80702831

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate (CID 9423310) is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate is COc1ccc(NC(=O)CSC(=S)N2CC[NH+](C)CC2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate?
The InChIKey is SMSHWMDLCGTZHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20ClN3O2S2/c1-18-5-7-19(8-6-18)15(22)23-10-14(20)17-11-3-4-13(21-2)12(16)9-11/h3-4,9H,5-8,10H2,1-2H3,(H,17,20)/p+1.
What are the key properties of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate?
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate has a molecular weight of 374.94 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate is sourced from PubChem (CID 9423310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).