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

C16H21N3O3S — CID 899548

IUPACmethyl 2-[4-[(4-carbamoylpiperidine-1-carbothioyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C16H21N3O3S/c1-22-14(20)10-11-2-4-13(5-3-11)18-16(23)19-8-6-12(7-9-19)15(17)21/h2-5,12H,6-10H2,1H3,(H2,17,21)(H,18,23)
InChIKeyLICHWKYSRZODBD-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.30
Rot. Bonds4

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

methyl 2-[4-[(4-carbamoylpiperidine-1-carbothioyl)amino]phenyl]acetate (PubChem CID 899548) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl 2-[4-[(4-carbamoylpiperidine-1-carbothioyl)amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-carbamoylpiperidine-1-carbothioyl)amino]phenyl]acetate
PubChem CID899548
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Namemethyl 2-[4-[(4-carbamoylpiperidine-1-carbothioyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C16H21N3O3S/c1-22-14(20)10-11-2-4-13(5-3-11)18-16(23)19-8-6-12(7-9-19)15(17)21/h2-5,12H,6-10H2,1H3,(H2,17,21)(H,18,23)
InChIKeyLICHWKYSRZODBD-UHFFFAOYSA-N
XLogP1.30
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-carbamoylpiperidine-1-carbothioyl)amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(4-carbamoylpiperidine-1-carbothioyl)amino]phenyl]acetate (CID 899548) is methyl 2-[4-[(4-carbamoylpiperidine-1-carbothioyl)amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(4-carbamoylpiperidine-1-carbothioyl)amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(4-carbamoylpiperidine-1-carbothioyl)amino]phenyl]acetate is COC(=O)Cc1ccc(NC(=S)N2CCC(C(N)=O)CC2)cc1.
What is the InChIKey of methyl 2-[4-[(4-carbamoylpiperidine-1-carbothioyl)amino]phenyl]acetate?
The InChIKey is LICHWKYSRZODBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-22-14(20)10-11-2-4-13(5-3-11)18-16(23)19-8-6-12(7-9-19)15(17)21/h2-5,12H,6-10H2,1H3,(H2,17,21)(H,18,23).
What are the key properties of methyl 2-[4-[(4-carbamoylpiperidine-1-carbothioyl)amino]phenyl]acetate?
methyl 2-[4-[(4-carbamoylpiperidine-1-carbothioyl)amino]phenyl]acetate has a molecular weight of 335.43 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-carbamoylpiperidine-1-carbothioyl)amino]phenyl]acetate is sourced from PubChem (CID 899548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).