[2-(2,6-dimethylanilino)-2-oxoethyl] 4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbodithioate

C19H29N3O3S2 — CID 155807489

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbodithioate
SMILESCc1cccc(C)c1NC(=O)CSC(=S)N1CCN(CCOCCO)CC1
InChIInChI=1S/C19H29N3O3S2/c1-15-4-3-5-16(2)18(15)20-17(24)14-27-19(26)22-8-6-21(7-9-22)10-12-25-13-11-23/h3-5,23H,6-14H2,1-2H3,(H,20,24)
InChIKeyZMPIZLMOGYDPBR-UHFFFAOYSA-N
MW411.59 g/mol
LogP1.89
Rot. Bonds8

About [2-(2,6-dimethylanilino)-2-oxoethyl] 4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbodithioate

[2-(2,6-dimethylanilino)-2-oxoethyl] 4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbodithioate (PubChem CID 155807489) has the molecular formula C19H29N3O3S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbodithioate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbodithioate
PubChem CID155807489
Molecular FormulaC19H29N3O3S2
Molecular Weight411.59 g/mol
Exact Mass411.17
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbodithioate
SMILESCc1cccc(C)c1NC(=O)CSC(=S)N1CCN(CCOCCO)CC1
InChIInChI=1S/C19H29N3O3S2/c1-15-4-3-5-16(2)18(15)20-17(24)14-27-19(26)22-8-6-21(7-9-22)10-12-25-13-11-23/h3-5,23H,6-14H2,1-2H3,(H,20,24)
InChIKeyZMPIZLMOGYDPBR-UHFFFAOYSA-N
XLogP1.89
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate
CID 9456668
N-(2,6-dimethylphenyl)-4-(2-methoxyethyl)piperazine-1-carboxamide
CID 113104947
N-(2,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide
CID 113110798
2-(4-butylpiperazin-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 11666629
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethoxy]ethanol
CID 61071831
4-[2-(2-hydroxyethoxy)ethyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 119058857
(2,6-difluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
CID 111439654
[2-(2,6-dimethylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2842840
N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide
CID 8790815
N-(2,6-dimethylphenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9217461
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9423111
4-(2-methoxyethyl)-N-(2-methyl-6-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113104956

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbodithioate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbodithioate (CID 155807489) is [2-(2,6-dimethylanilino)-2-oxoethyl] 4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbodithioate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbodithioate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbodithioate is Cc1cccc(C)c1NC(=O)CSC(=S)N1CCN(CCOCCO)CC1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbodithioate?
The InChIKey is ZMPIZLMOGYDPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S2/c1-15-4-3-5-16(2)18(15)20-17(24)14-27-19(26)22-8-6-21(7-9-22)10-12-25-13-11-23/h3-5,23H,6-14H2,1-2H3,(H,20,24).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbodithioate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbodithioate has a molecular weight of 411.59 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbodithioate is sourced from PubChem (CID 155807489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).