methyl 5-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-2-chlorobenzoate

C17H15ClN2O4S — CID 100608250

IUPACmethyl 5-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=S)NCc2ccc3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C17H15ClN2O4S/c1-22-16(21)12-7-11(3-4-13(12)18)20-17(25)19-8-10-2-5-14-15(6-10)24-9-23-14/h2-7H,8-9H2,1H3,(H2,19,20,25)
InChIKeyZHHNYCDRZXVBHY-UHFFFAOYSA-N
MW378.84 g/mol
LogP3.34
Rot. Bonds4

About methyl 5-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-2-chlorobenzoate

methyl 5-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-2-chlorobenzoate (PubChem CID 100608250) has the molecular formula C17H15ClN2O4S and a molecular weight of 378.84 g/mol. Its IUPAC name is methyl 5-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-2-chlorobenzoate
PubChem CID100608250
Molecular FormulaC17H15ClN2O4S
Molecular Weight378.84 g/mol
Exact Mass378.04
IUPAC Namemethyl 5-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=S)NCc2ccc3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C17H15ClN2O4S/c1-22-16(21)12-7-11(3-4-13(12)18)20-17(25)19-8-10-2-5-14-15(6-10)24-9-23-14/h2-7H,8-9H2,1H3,(H2,19,20,25)
InChIKeyZHHNYCDRZXVBHY-UHFFFAOYSA-N
XLogP3.34
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-2-chlorobenzoate?
The IUPAC name of methyl 5-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-2-chlorobenzoate (CID 100608250) is methyl 5-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-2-chlorobenzoate.
What is the SMILES notation for methyl 5-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-2-chlorobenzoate?
The canonical SMILES for methyl 5-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-2-chlorobenzoate is COC(=O)c1cc(NC(=S)NCc2ccc3c(c2)OCO3)ccc1Cl.
What is the InChIKey of methyl 5-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-2-chlorobenzoate?
The InChIKey is ZHHNYCDRZXVBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4S/c1-22-16(21)12-7-11(3-4-13(12)18)20-17(25)19-8-10-2-5-14-15(6-10)24-9-23-14/h2-7H,8-9H2,1H3,(H2,19,20,25).
What are the key properties of methyl 5-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-2-chlorobenzoate?
methyl 5-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-2-chlorobenzoate has a molecular weight of 378.84 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-2-chlorobenzoate is sourced from PubChem (CID 100608250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).