methyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidothioate

C18H14N2O6S — CID 51033236

IUPACmethyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidothioate
SMILESCS/C(=N\C(=O)c1ccc2c(c1)OCO2)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N2O6S/c1-27-18(19-16(21)10-2-4-12-14(6-10)25-8-23-12)20-17(22)11-3-5-13-15(7-11)26-9-24-13/h2-7H,8-9H2,1H3,(H,19,20,21,22)
InChIKeyMTQSWPXGMQBLGH-UHFFFAOYSA-N
MW386.39 g/mol
LogP2.43
Rot. Bonds2

About methyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidothioate

methyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidothioate (PubChem CID 51033236) has the molecular formula C18H14N2O6S and a molecular weight of 386.39 g/mol. Its IUPAC name is methyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidothioate
PubChem CID51033236
Molecular FormulaC18H14N2O6S
Molecular Weight386.39 g/mol
Exact Mass386.06
IUPAC Namemethyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidothioate
SMILESCS/C(=N\C(=O)c1ccc2c(c1)OCO2)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N2O6S/c1-27-18(19-16(21)10-2-4-12-14(6-10)25-8-23-12)20-17(22)11-3-5-13-15(7-11)26-9-24-13/h2-7H,8-9H2,1H3,(H,19,20,21,22)
InChIKeyMTQSWPXGMQBLGH-UHFFFAOYSA-N
XLogP2.43
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidothioate?
The IUPAC name of methyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidothioate (CID 51033236) is methyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidothioate.
What is the SMILES notation for methyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidothioate?
The canonical SMILES for methyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidothioate is CS/C(=N\C(=O)c1ccc2c(c1)OCO2)NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidothioate?
The InChIKey is MTQSWPXGMQBLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6S/c1-27-18(19-16(21)10-2-4-12-14(6-10)25-8-23-12)20-17(22)11-3-5-13-15(7-11)26-9-24-13/h2-7H,8-9H2,1H3,(H,19,20,21,22).
What are the key properties of methyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidothioate?
methyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidothioate has a molecular weight of 386.39 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidothioate is sourced from PubChem (CID 51033236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).