methyl 2-[4-(tert-butylcarbamothioylamino)phenyl]acetate

C14H20N2O2S — CID 972807

IUPACmethyl 2-[4-(tert-butylcarbamothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NC(C)(C)C)cc1
InChIInChI=1S/C14H20N2O2S/c1-14(2,3)16-13(19)15-11-7-5-10(6-8-11)9-12(17)18-4/h5-8H,9H2,1-4H3,(H2,15,16,19)
InChIKeyOINLJJIUNANZEF-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.49
Rot. Bonds3

About methyl 2-[4-(tert-butylcarbamothioylamino)phenyl]acetate

methyl 2-[4-(tert-butylcarbamothioylamino)phenyl]acetate (PubChem CID 972807) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 2-[4-(tert-butylcarbamothioylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(tert-butylcarbamothioylamino)phenyl]acetate
PubChem CID972807
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Namemethyl 2-[4-(tert-butylcarbamothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NC(C)(C)C)cc1
InChIInChI=1S/C14H20N2O2S/c1-14(2,3)16-13(19)15-11-7-5-10(6-8-11)9-12(17)18-4/h5-8H,9H2,1-4H3,(H2,15,16,19)
InChIKeyOINLJJIUNANZEF-UHFFFAOYSA-N
XLogP2.49
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
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-(tert-butylcarbamothioylamino)phenyl]acetate?
The IUPAC name of methyl 2-[4-(tert-butylcarbamothioylamino)phenyl]acetate (CID 972807) is methyl 2-[4-(tert-butylcarbamothioylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(tert-butylcarbamothioylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(tert-butylcarbamothioylamino)phenyl]acetate is COC(=O)Cc1ccc(NC(=S)NC(C)(C)C)cc1.
What is the InChIKey of methyl 2-[4-(tert-butylcarbamothioylamino)phenyl]acetate?
The InChIKey is OINLJJIUNANZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-14(2,3)16-13(19)15-11-7-5-10(6-8-11)9-12(17)18-4/h5-8H,9H2,1-4H3,(H2,15,16,19).
What are the key properties of methyl 2-[4-(tert-butylcarbamothioylamino)phenyl]acetate?
methyl 2-[4-(tert-butylcarbamothioylamino)phenyl]acetate has a molecular weight of 280.39 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(tert-butylcarbamothioylamino)phenyl]acetate is sourced from PubChem (CID 972807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).