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

C15H21N3O2S — CID 2196017

IUPACmethyl 2-[4-[(4-methylpiperazine-1-carbothioyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCN(C)CC2)cc1
InChIInChI=1S/C15H21N3O2S/c1-17-7-9-18(10-8-17)15(21)16-13-5-3-12(4-6-13)11-14(19)20-2/h3-6H,7-11H2,1-2H3,(H,16,21)
InChIKeyYPIIMWUROQUFST-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.35
Rot. Bonds3

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

methyl 2-[4-[(4-methylpiperazine-1-carbothioyl)amino]phenyl]acetate (PubChem CID 2196017) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is methyl 2-[4-[(4-methylpiperazine-1-carbothioyl)amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-methylpiperazine-1-carbothioyl)amino]phenyl]acetate
PubChem CID2196017
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Namemethyl 2-[4-[(4-methylpiperazine-1-carbothioyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCN(C)CC2)cc1
InChIInChI=1S/C15H21N3O2S/c1-17-7-9-18(10-8-17)15(21)16-13-5-3-12(4-6-13)11-14(19)20-2/h3-6H,7-11H2,1-2H3,(H,16,21)
InChIKeyYPIIMWUROQUFST-UHFFFAOYSA-N
XLogP1.35
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl {4-[(cyclopropylcarbamothioyl)amino]phenyl}acetate
CID 899609
Methyl (4-{[(2-hydroxyethyl)carbamothioyl]amino}phenyl)acetate
CID 1825556
Methyl 4-{[(4-methylpiperazinyl)thioxomethyl]amino}benzoate
CID 726377
Methyl 3-{[(4-methyl-1-piperazinyl)carbonothioyl]amino}benzoate
CID 726423
Ethyl 1-[(4-methylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 859070
Methyl 2-[4-({[4-benzylpiperidyl]thioxomethyl}amino)phenyl]acetate
CID 1298704
Ethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 2193150
Methyl [4-({[3-(hydroxymethyl)piperidin-1-yl]carbonothioyl}amino)phenyl]acetate
CID 2945821
Ethyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate
CID 845777
Methyl (4-{[(isopentylamino)carbothioyl]amino}phenyl)acetate
CID 899587
Methyl [4-({[3-(morpholin-4-yl)propyl]carbamothioyl}amino)phenyl]acetate
CID 2024626
Methyl (4-{[(3-methyl-1-piperidinyl)carbothioyl]amino}phenyl)acetate
CID 4310210

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-methylpiperazine-1-carbothioyl)amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(4-methylpiperazine-1-carbothioyl)amino]phenyl]acetate (CID 2196017) is methyl 2-[4-[(4-methylpiperazine-1-carbothioyl)amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(4-methylpiperazine-1-carbothioyl)amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(4-methylpiperazine-1-carbothioyl)amino]phenyl]acetate is COC(=O)Cc1ccc(NC(=S)N2CCN(C)CC2)cc1.
What is the InChIKey of methyl 2-[4-[(4-methylpiperazine-1-carbothioyl)amino]phenyl]acetate?
The InChIKey is YPIIMWUROQUFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-17-7-9-18(10-8-17)15(21)16-13-5-3-12(4-6-13)11-14(19)20-2/h3-6H,7-11H2,1-2H3,(H,16,21).
What are the key properties of methyl 2-[4-[(4-methylpiperazine-1-carbothioyl)amino]phenyl]acetate?
methyl 2-[4-[(4-methylpiperazine-1-carbothioyl)amino]phenyl]acetate has a molecular weight of 307.42 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-methylpiperazine-1-carbothioyl)amino]phenyl]acetate is sourced from PubChem (CID 2196017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).