methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate

C11H11N3O3S — CID 169364694

IUPACmethyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(/N=C(/NC#N)SC)cc1O
InChIInChI=1S/C11H11N3O3S/c1-17-10(16)8-4-3-7(5-9(8)15)14-11(18-2)13-6-12/h3-5,15H,1-2H3,(H,13,14)
InChIKeyCWKQDVTYVJXGGJ-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.60
Rot. Bonds2

About methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate

methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate (PubChem CID 169364694) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
PubChem CID169364694
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Namemethyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(/N=C(/NC#N)SC)cc1O
InChIInChI=1S/C11H11N3O3S/c1-17-10(16)8-4-3-7(5-9(8)15)14-11(18-2)13-6-12/h3-5,15H,1-2H3,(H,13,14)
InChIKeyCWKQDVTYVJXGGJ-UHFFFAOYSA-N
XLogP1.60
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360643
methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate
CID 129132016
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate
CID 169362042
methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
CID 169360136
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate
CID 169360202
methyl 5-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]furan-2-carboxylate
CID 169361519
methyl 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate
CID 169362602
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid
CID 169361717

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate (CID 169364694) is methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate is COC(=O)c1ccc(/N=C(/NC#N)SC)cc1O.
What is the InChIKey of methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate?
The InChIKey is CWKQDVTYVJXGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-17-10(16)8-4-3-7(5-9(8)15)14-11(18-2)13-6-12/h3-5,15H,1-2H3,(H,13,14).
What are the key properties of methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate?
methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate has a molecular weight of 265.29 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate is sourced from PubChem (CID 169364694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).