[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid

C9H9BN4O4S — CID 169362828

IUPAC[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid
SMILESCS/C(=N\c1cc(B(O)O)cc([N+](=O)[O-])c1)NC#N
InChIInChI=1S/C9H9BN4O4S/c1-19-9(12-5-11)13-7-2-6(10(15)16)3-8(4-7)14(17)18/h2-4,15-16H,1H3,(H,12,13)
InChIKeyXQLTUMOBVSYUGR-UHFFFAOYSA-N
MW280.07 g/mol
LogP-0.30
Rot. Bonds3

About [3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid

[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid (PubChem CID 169362828) has the molecular formula C9H9BN4O4S and a molecular weight of 280.07 g/mol. Its IUPAC name is [3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid.

Molecular Properties

Compound Name[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid
PubChem CID169362828
Molecular FormulaC9H9BN4O4S
Molecular Weight280.07 g/mol
Exact Mass280.04
IUPAC Name[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid
SMILESCS/C(=N\c1cc(B(O)O)cc([N+](=O)[O-])c1)NC#N
InChIInChI=1S/C9H9BN4O4S/c1-19-9(12-5-11)13-7-2-6(10(15)16)3-8(4-7)14(17)18/h2-4,15-16H,1H3,(H,12,13)
InChIKeyXQLTUMOBVSYUGR-UHFFFAOYSA-N
XLogP-0.30
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.07
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
CID 169360136
methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate
CID 169361866
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid
CID 169362331
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid
CID 169364527
methyl N-cyano-N'-(2-methoxy-5-nitrophenyl)carbamimidothioate
CID 169364619
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate
CID 169362042
methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate
CID 169360409
methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate
CID 169363622
methyl N'-(3-tert-butylsulfanyl-5-tert-butylsulfinylphenyl)-N-cyanocarbamimidothioate
CID 90070750
methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364677
methyl N'-(6-bromo-2,3-dimethyl-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169363341

Frequently Asked Questions

What is the IUPAC name of [3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid?
The IUPAC name of [3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid (CID 169362828) is [3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid.
What is the SMILES notation for [3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid?
The canonical SMILES for [3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid is CS/C(=N\c1cc(B(O)O)cc([N+](=O)[O-])c1)NC#N.
What is the InChIKey of [3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid?
The InChIKey is XQLTUMOBVSYUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BN4O4S/c1-19-9(12-5-11)13-7-2-6(10(15)16)3-8(4-7)14(17)18/h2-4,15-16H,1H3,(H,12,13).
What are the key properties of [3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid?
[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid has a molecular weight of 280.07 g/mol, XLogP of -0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid is sourced from PubChem (CID 169362828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).