methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C13H13N3O4S — CID 169362653

IUPACmethyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1/N=C(/NC#N)SC)OCCO2
InChIInChI=1S/C13H13N3O4S/c1-18-12(17)8-5-10-11(20-4-3-19-10)6-9(8)16-13(21-2)15-7-14/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyWIOYDKVMJXTWDK-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.67
Rot. Bonds2

About methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate

methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 169362653) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID169362653
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Namemethyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1/N=C(/NC#N)SC)OCCO2
InChIInChI=1S/C13H13N3O4S/c1-18-12(17)8-5-10-11(20-4-3-19-10)6-9(8)16-13(21-2)15-7-14/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyWIOYDKVMJXTWDK-UHFFFAOYSA-N
XLogP1.67
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

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Related Compounds

methyl N'-(6-acetyl-1,3-benzodioxol-5-yl)-N-cyanocarbamimidothioate
CID 169364510
methyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate
CID 169360996
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate
CID 169363923
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate
CID 169362042
methyl 6-[(1-amino-2-chloroethylidene)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 169367570
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid
CID 169364501
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
CID 169360263
methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
CID 169364694
methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360643
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate
CID 169360202
methyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate
CID 169361568

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 169362653) is methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COC(=O)c1cc2c(cc1/N=C(/NC#N)SC)OCCO2.
What is the InChIKey of methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is WIOYDKVMJXTWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-18-12(17)8-5-10-11(20-4-3-19-10)6-9(8)16-13(21-2)15-7-14/h5-6H,3-4H2,1-2H3,(H,15,16).
What are the key properties of methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 307.33 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 169362653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).