methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate

C9H8N4O3S — CID 169360136

IUPACmethyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(O)c([N+](=O)[O-])c1)NC#N
InChIInChI=1S/C9H8N4O3S/c1-17-9(11-5-10)12-6-2-3-8(14)7(4-6)13(15)16/h2-4,14H,1H3,(H,11,12)
InChIKeyQSJBFYIKKFLKRR-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.72
Rot. Bonds2

About methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate

methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate (PubChem CID 169360136) has the molecular formula C9H8N4O3S and a molecular weight of 252.25 g/mol. Its IUPAC name is methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
PubChem CID169360136
Molecular FormulaC9H8N4O3S
Molecular Weight252.25 g/mol
Exact Mass252.03
IUPAC Namemethyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(O)c([N+](=O)[O-])c1)NC#N
InChIInChI=1S/C9H8N4O3S/c1-17-9(11-5-10)12-6-2-3-8(14)7(4-6)13(15)16/h2-4,14H,1H3,(H,11,12)
InChIKeyQSJBFYIKKFLKRR-UHFFFAOYSA-N
XLogP1.72
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.72
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid
CID 169362331
methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364576
methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364677
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate
CID 169363622
methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate
CID 169363049
methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
CID 169364694
methyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate
CID 169363837
methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate
CID 169360349
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid
CID 169362828
methyl N'-(6-bromo-2,3-dimethyl-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169363341

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate (CID 169360136) is methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate is CS/C(=N\c1ccc(O)c([N+](=O)[O-])c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate?
The InChIKey is QSJBFYIKKFLKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3S/c1-17-9(11-5-10)12-6-2-3-8(14)7(4-6)13(15)16/h2-4,14H,1H3,(H,11,12).
What are the key properties of methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate?
methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate has a molecular weight of 252.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate is sourced from PubChem (CID 169360136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).