methyl 2-[4-[(3-methylpiperidine-1-carbothioyl)amino]phenyl]acetate

C16H22N2O2S — CID 4310210

IUPACmethyl 2-[4-[(3-methylpiperidine-1-carbothioyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCCC(C)C2)cc1
InChIInChI=1S/C16H22N2O2S/c1-12-4-3-9-18(11-12)16(21)17-14-7-5-13(6-8-14)10-15(19)20-2/h5-8,12H,3-4,9-11H2,1-2H3,(H,17,21)
InChIKeyKZKVECHCWKVMNC-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.83
Rot. Bonds3

About methyl 2-[4-[(3-methylpiperidine-1-carbothioyl)amino]phenyl]acetate

methyl 2-[4-[(3-methylpiperidine-1-carbothioyl)amino]phenyl]acetate (PubChem CID 4310210) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is methyl 2-[4-[(3-methylpiperidine-1-carbothioyl)amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-methylpiperidine-1-carbothioyl)amino]phenyl]acetate
PubChem CID4310210
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Namemethyl 2-[4-[(3-methylpiperidine-1-carbothioyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCCC(C)C2)cc1
InChIInChI=1S/C16H22N2O2S/c1-12-4-3-9-18(11-12)16(21)17-14-7-5-13(6-8-14)10-15(19)20-2/h5-8,12H,3-4,9-11H2,1-2H3,(H,17,21)
InChIKeyKZKVECHCWKVMNC-UHFFFAOYSA-N
XLogP2.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
Ethyl 1-[(4-methylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 859070
Methyl 2-[4-({[4-benzylpiperidyl]thioxomethyl}amino)phenyl]acetate
CID 1298704
Methyl (4-{[(4-methylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate
CID 2196017
Methyl [4-({[3-(hydroxymethyl)piperidin-1-yl]carbonothioyl}amino)phenyl]acetate
CID 2945821
Ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3096010
Methyl (4-{[(isopentylamino)carbothioyl]amino}phenyl)acetate
CID 899587
Methyl 4-{[(4-carbamoylpiperidyl)thioxomethyl]amino}benzoate
CID 972662
Methyl [4-({[3-(morpholin-4-yl)propyl]carbamothioyl}amino)phenyl]acetate
CID 2024626
Methyl {4-[({2-[(4-methylphenyl)sulfanyl]ethyl}carbamothioyl)amino]phenyl}acetate
CID 2195902

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-methylpiperidine-1-carbothioyl)amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(3-methylpiperidine-1-carbothioyl)amino]phenyl]acetate (CID 4310210) is methyl 2-[4-[(3-methylpiperidine-1-carbothioyl)amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(3-methylpiperidine-1-carbothioyl)amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(3-methylpiperidine-1-carbothioyl)amino]phenyl]acetate is COC(=O)Cc1ccc(NC(=S)N2CCCC(C)C2)cc1.
What is the InChIKey of methyl 2-[4-[(3-methylpiperidine-1-carbothioyl)amino]phenyl]acetate?
The InChIKey is KZKVECHCWKVMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-12-4-3-9-18(11-12)16(21)17-14-7-5-13(6-8-14)10-15(19)20-2/h5-8,12H,3-4,9-11H2,1-2H3,(H,17,21).
What are the key properties of methyl 2-[4-[(3-methylpiperidine-1-carbothioyl)amino]phenyl]acetate?
methyl 2-[4-[(3-methylpiperidine-1-carbothioyl)amino]phenyl]acetate has a molecular weight of 306.43 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-methylpiperidine-1-carbothioyl)amino]phenyl]acetate is sourced from PubChem (CID 4310210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).