5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid

C12H13N3O3S — CID 169361717

IUPAC5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid
SMILESCCOc1ccc(/N=C(/NC#N)SC)cc1C(=O)O
InChIInChI=1S/C12H13N3O3S/c1-3-18-10-5-4-8(6-9(10)11(16)17)15-12(19-2)14-7-13/h4-6H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyMVAYCBCOXAJTNR-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.20
Rot. Bonds4

About 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid

5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid (PubChem CID 169361717) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid
PubChem CID169361717
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid
SMILESCCOc1ccc(/N=C(/NC#N)SC)cc1C(=O)O
InChIInChI=1S/C12H13N3O3S/c1-3-18-10-5-4-8(6-9(10)11(16)17)15-12(19-2)14-7-13/h4-6H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyMVAYCBCOXAJTNR-UHFFFAOYSA-N
XLogP2.20
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid
CID 169361128
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid
CID 169360668
methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
CID 169364694
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid
CID 169362331
5-cyano-2-ethoxybenzoic acid
CID 51712745
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate
CID 169363160
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
CID 169360263
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231
3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid
CID 169360871
methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate
CID 169361401
methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate
CID 169363510

Frequently Asked Questions

What is the IUPAC name of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid?
The IUPAC name of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid (CID 169361717) is 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid.
What is the SMILES notation for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid?
The canonical SMILES for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid is CCOc1ccc(/N=C(/NC#N)SC)cc1C(=O)O.
What is the InChIKey of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid?
The InChIKey is MVAYCBCOXAJTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-3-18-10-5-4-8(6-9(10)11(16)17)15-12(19-2)14-7-13/h4-6H,3H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid?
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid has a molecular weight of 279.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid is sourced from PubChem (CID 169361717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).