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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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).