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

C9H7ClN4O2S — CID 169364677

IUPACmethyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(Cl)ccc1[N+](=O)[O-])NC#N
InChIInChI=1S/C9H7ClN4O2S/c1-17-9(12-5-11)13-7-4-6(10)2-3-8(7)14(15)16/h2-4H,1H3,(H,12,13)
InChIKeyHNNVKESBFLSALB-UHFFFAOYSA-N
MW270.70 g/mol
LogP2.67
Rot. Bonds2

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

methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate (PubChem CID 169364677) has the molecular formula C9H7ClN4O2S and a molecular weight of 270.70 g/mol. Its IUPAC name is methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate
PubChem CID169364677
Molecular FormulaC9H7ClN4O2S
Molecular Weight270.70 g/mol
Exact Mass270.00
IUPAC Namemethyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(Cl)ccc1[N+](=O)[O-])NC#N
InChIInChI=1S/C9H7ClN4O2S/c1-17-9(12-5-11)13-7-4-6(10)2-3-8(7)14(15)16/h2-4H,1H3,(H,12,13)
InChIKeyHNNVKESBFLSALB-UHFFFAOYSA-N
XLogP2.67
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.70
LogP ≤ 52.67
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate
CID 169360349
methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364576
methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate
CID 169362532
methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate
CID 169363622
methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
CID 169360136
methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate
CID 169363340
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate
CID 169362042
methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363784
methyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364466
methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate
CID 169360409
methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate
CID 169363665
methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate
CID 169361170

Frequently Asked Questions

What is the IUPAC name of methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate (CID 169364677) is methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate is CS/C(=N\c1cc(Cl)ccc1[N+](=O)[O-])NC#N.
What is the InChIKey of methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate?
The InChIKey is HNNVKESBFLSALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O2S/c1-17-9(12-5-11)13-7-4-6(10)2-3-8(7)14(15)16/h2-4H,1H3,(H,12,13).
What are the key properties of methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate?
methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate has a molecular weight of 270.70 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169364677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).