5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid

C13H11N3O3S2 — CID 169364615

IUPAC5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid
SMILESCS/C(=N\c1cccc2c(S(=O)(=O)O)cccc12)NC#N
InChIInChI=1S/C13H11N3O3S2/c1-20-13(15-8-14)16-11-6-2-5-10-9(11)4-3-7-12(10)21(17,18)19/h2-7H,1H3,(H,15,16)(H,17,18,19)
InChIKeyUJDCAACJQINUDQ-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.51
Rot. Bonds2

About 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid

5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid (PubChem CID 169364615) has the molecular formula C13H11N3O3S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid
PubChem CID169364615
Molecular FormulaC13H11N3O3S2
Molecular Weight321.38 g/mol
Exact Mass321.02
IUPAC Name5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid
SMILESCS/C(=N\c1cccc2c(S(=O)(=O)O)cccc12)NC#N
InChIInChI=1S/C13H11N3O3S2/c1-20-13(15-8-14)16-11-6-2-5-10-9(11)4-3-7-12(10)21(17,18)19/h2-7H,1H3,(H,15,16)(H,17,18,19)
InChIKeyUJDCAACJQINUDQ-UHFFFAOYSA-N
XLogP2.51
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid
CID 169363895
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612
methyl N'-(5-chloro-9-oxo-10H-acridin-4-yl)-N-cyanocarbamimidothioate
CID 169364249
methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate
CID 169363665
naphthalene-1,5-disulfonic acid;silver
CID 88762000
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
methyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidothioate
CID 169361622
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-[(propan-2-ylamino)methyl]benzenesulfonic acid
CID 169363488
methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate
CID 169361170
methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate
CID 169361785
methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169362063
methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169360799

Frequently Asked Questions

What is the IUPAC name of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid?
The IUPAC name of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid (CID 169364615) is 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid?
The canonical SMILES for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid is CS/C(=N\c1cccc2c(S(=O)(=O)O)cccc12)NC#N.
What is the InChIKey of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid?
The InChIKey is UJDCAACJQINUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S2/c1-20-13(15-8-14)16-11-6-2-5-10-9(11)4-3-7-12(10)21(17,18)19/h2-7H,1H3,(H,15,16)(H,17,18,19).
What are the key properties of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid?
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid has a molecular weight of 321.38 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 169364615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).