methyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)propanoate

C13H17NO3S — CID 65472479

IUPACmethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)propanoate
SMILESCOC(=O)C(C)Oc1c(C)cc(C(N)=S)cc1C
InChIInChI=1S/C13H17NO3S/c1-7-5-10(12(14)18)6-8(2)11(7)17-9(3)13(15)16-4/h5-6,9H,1-4H3,(H2,14,18)
InChIKeyDXOBFROVEDUFPT-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.88
Rot. Bonds4

About methyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)propanoate

methyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)propanoate (PubChem CID 65472479) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)propanoate
PubChem CID65472479
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)propanoate
SMILESCOC(=O)C(C)Oc1c(C)cc(C(N)=S)cc1C
InChIInChI=1S/C13H17NO3S/c1-7-5-10(12(14)18)6-8(2)11(7)17-9(3)13(15)16-4/h5-6,9H,1-4H3,(H2,14,18)
InChIKeyDXOBFROVEDUFPT-UHFFFAOYSA-N
XLogP1.88
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
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-carbamothioyl-2,6-dimethylphenoxy)propanoate?
The IUPAC name of methyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)propanoate (CID 65472479) is methyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)propanoate.
What is the SMILES notation for methyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)propanoate?
The canonical SMILES for methyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)propanoate is COC(=O)C(C)Oc1c(C)cc(C(N)=S)cc1C.
What is the InChIKey of methyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)propanoate?
The InChIKey is DXOBFROVEDUFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-7-5-10(12(14)18)6-8(2)11(7)17-9(3)13(15)16-4/h5-6,9H,1-4H3,(H2,14,18).
What are the key properties of methyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)propanoate?
methyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)propanoate has a molecular weight of 267.35 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)propanoate is sourced from PubChem (CID 65472479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).