methyl 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate

C16H23N3O3S — CID 899231

IUPACmethyl 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C16H23N3O3S/c1-22-15(21)12-13-2-4-14(5-3-13)17-16(23)19-8-6-18(7-9-19)10-11-20/h2-5,20H,6-12H2,1H3,(H,17,23)
InChIKeyMIDOCPMLCJRCMO-UHFFFAOYSA-N
MW337.45 g/mol
LogP0.71
Rot. Bonds5

About methyl 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate

methyl 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate (PubChem CID 899231) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is methyl 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate
PubChem CID899231
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Namemethyl 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C16H23N3O3S/c1-22-15(21)12-13-2-4-14(5-3-13)17-16(23)19-8-6-18(7-9-19)10-11-20/h2-5,20H,6-12H2,1H3,(H,17,23)
InChIKeyMIDOCPMLCJRCMO-UHFFFAOYSA-N
XLogP0.71
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate (CID 899231) is methyl 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate is COC(=O)Cc1ccc(NC(=S)N2CCN(CCO)CC2)cc1.
What is the InChIKey of methyl 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate?
The InChIKey is MIDOCPMLCJRCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-22-15(21)12-13-2-4-14(5-3-13)17-16(23)19-8-6-18(7-9-19)10-11-20/h2-5,20H,6-12H2,1H3,(H,17,23).
What are the key properties of methyl 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate?
methyl 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate has a molecular weight of 337.45 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate is sourced from PubChem (CID 899231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).