2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid

C12H13N3O4S — CID 169364501

IUPAC2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(/N=C(/NC#N)SC)c(C(=O)O)cc1OC
InChIInChI=1S/C12H13N3O4S/c1-18-9-4-7(11(16)17)8(5-10(9)19-2)15-12(20-3)14-6-13/h4-5H,1-3H3,(H,14,15)(H,16,17)
InChIKeyAJMCJWJQPJFNEJ-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.82
Rot. Bonds4

About 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid

2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid (PubChem CID 169364501) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid
PubChem CID169364501
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(/N=C(/NC#N)SC)c(C(=O)O)cc1OC
InChIInChI=1S/C12H13N3O4S/c1-18-9-4-7(11(16)17)8(5-10(9)19-2)15-12(20-3)14-6-13/h4-5H,1-3H3,(H,14,15)(H,16,17)
InChIKeyAJMCJWJQPJFNEJ-UHFFFAOYSA-N
XLogP1.82
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.82
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

2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
CID 169360263
4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
CID 169364355
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate
CID 103414201
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid
CID 169363895
methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate
CID 169363724
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate
CID 169363923
methyl N-cyano-N'-(2-methoxy-5-nitrophenyl)carbamimidothioate
CID 169364619
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid
CID 169361717
methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate
CID 169360531
methyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate
CID 169361604
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid
CID 169361906

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid (CID 169364501) is 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid is COc1cc(/N=C(/NC#N)SC)c(C(=O)O)cc1OC.
What is the InChIKey of 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is AJMCJWJQPJFNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-18-9-4-7(11(16)17)8(5-10(9)19-2)15-12(20-3)14-6-13/h4-5H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid?
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 295.32 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 169364501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).