propyl 3-(methylcarbamothioylamino)benzoate

C12H16N2O2S — CID 2185770

IUPACpropyl 3-(methylcarbamothioylamino)benzoate
SMILESCCCOC(=O)c1cccc(NC(=S)NC)c1
InChIInChI=1S/C12H16N2O2S/c1-3-7-16-11(15)9-5-4-6-10(8-9)14-12(17)13-2/h4-6,8H,3,7H2,1-2H3,(H2,13,14,17)
InChIKeyOEAWYVBVJHJHAK-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.17
Rot. Bonds4

About propyl 3-(methylcarbamothioylamino)benzoate

propyl 3-(methylcarbamothioylamino)benzoate (PubChem CID 2185770) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is propyl 3-(methylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namepropyl 3-(methylcarbamothioylamino)benzoate
PubChem CID2185770
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Namepropyl 3-(methylcarbamothioylamino)benzoate
SMILESCCCOC(=O)c1cccc(NC(=S)NC)c1
InChIInChI=1S/C12H16N2O2S/c1-3-7-16-11(15)9-5-4-6-10(8-9)14-12(17)13-2/h4-6,8H,3,7H2,1-2H3,(H2,13,14,17)
InChIKeyOEAWYVBVJHJHAK-UHFFFAOYSA-N
XLogP2.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.17
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 propyl 3-(methylcarbamothioylamino)benzoate?
The IUPAC name of propyl 3-(methylcarbamothioylamino)benzoate (CID 2185770) is propyl 3-(methylcarbamothioylamino)benzoate.
What is the SMILES notation for propyl 3-(methylcarbamothioylamino)benzoate?
The canonical SMILES for propyl 3-(methylcarbamothioylamino)benzoate is CCCOC(=O)c1cccc(NC(=S)NC)c1.
What is the InChIKey of propyl 3-(methylcarbamothioylamino)benzoate?
The InChIKey is OEAWYVBVJHJHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-7-16-11(15)9-5-4-6-10(8-9)14-12(17)13-2/h4-6,8H,3,7H2,1-2H3,(H2,13,14,17).
What are the key properties of propyl 3-(methylcarbamothioylamino)benzoate?
propyl 3-(methylcarbamothioylamino)benzoate has a molecular weight of 252.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(methylcarbamothioylamino)benzoate is sourced from PubChem (CID 2185770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).