methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate

C9H7ClN4O3S — CID 169364576

IUPACmethyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(Cl)c([N+](=O)[O-])cc1O)NC#N
InChIInChI=1S/C9H7ClN4O3S/c1-18-9(12-4-11)13-6-2-5(10)7(14(16)17)3-8(6)15/h2-3,15H,1H3,(H,12,13)
InChIKeyMZCGHTHWBSJRMI-UHFFFAOYSA-N
MW286.70 g/mol
LogP2.37
Rot. Bonds2

About methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate

methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate (PubChem CID 169364576) has the molecular formula C9H7ClN4O3S and a molecular weight of 286.70 g/mol. Its IUPAC name is methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate
PubChem CID169364576
Molecular FormulaC9H7ClN4O3S
Molecular Weight286.70 g/mol
Exact Mass285.99
IUPAC Namemethyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(Cl)c([N+](=O)[O-])cc1O)NC#N
InChIInChI=1S/C9H7ClN4O3S/c1-18-9(12-4-11)13-6-2-5(10)7(14(16)17)3-8(6)15/h2-3,15H,1H3,(H,12,13)
InChIKeyMZCGHTHWBSJRMI-UHFFFAOYSA-N
XLogP2.37
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.70
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'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

methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364677
methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
CID 169360136
methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate
CID 169363049
methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate
CID 169360349
methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate
CID 169360390
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid
CID 169362331
methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate
CID 169363340
methyl N-cyano-N'-(2-methoxy-5-nitrophenyl)carbamimidothioate
CID 169364619
methyl N'-(6-bromo-2,3-dimethyl-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169363341
4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
CID 169364355
methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate
CID 169362532
methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate
CID 169363724

Frequently Asked Questions

What is the IUPAC name of methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate (CID 169364576) is methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate is CS/C(=N\c1cc(Cl)c([N+](=O)[O-])cc1O)NC#N.
What is the InChIKey of methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate?
The InChIKey is MZCGHTHWBSJRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O3S/c1-18-9(12-4-11)13-6-2-5(10)7(14(16)17)3-8(6)15/h2-3,15H,1H3,(H,12,13).
What are the key properties of methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate?
methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate has a molecular weight of 286.70 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169364576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).