methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate

C11H11N3O3S — CID 169362612

IUPACmethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
SMILESCOC(=O)c1c(O)cccc1/N=C(/NC#N)SC
InChIInChI=1S/C11H11N3O3S/c1-17-10(16)9-7(4-3-5-8(9)15)14-11(18-2)13-6-12/h3-5,15H,1-2H3,(H,13,14)
InChIKeySTIRSZSMQFJEMI-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.60
Rot. Bonds2

About methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate

methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate (PubChem CID 169362612) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
PubChem CID169362612
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Namemethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
SMILESCOC(=O)c1c(O)cccc1/N=C(/NC#N)SC
InChIInChI=1S/C11H11N3O3S/c1-17-10(16)9-7(4-3-5-8(9)15)14-11(18-2)13-6-12/h3-5,15H,1-2H3,(H,13,14)
InChIKeySTIRSZSMQFJEMI-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 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate
CID 169361568
methyl 5-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]furan-2-carboxylate
CID 169363363
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate
CID 169360202
methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
CID 169364694
ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360189
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid
CID 169363895
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate
CID 169362042
methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate
CID 169364868
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate
CID 169363923
methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 169362653
methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate
CID 169363049
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid
CID 169364615

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate?
The IUPAC name of methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate (CID 169362612) is methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate.
What is the SMILES notation for methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate?
The canonical SMILES for methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate is COC(=O)c1c(O)cccc1/N=C(/NC#N)SC.
What is the InChIKey of methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate?
The InChIKey is STIRSZSMQFJEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-17-10(16)9-7(4-3-5-8(9)15)14-11(18-2)13-6-12/h3-5,15H,1-2H3,(H,13,14).
What are the key properties of methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate?
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-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 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate is sourced from PubChem (CID 169362612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).