methyl N'-(5-chloro-9-oxo-10H-acridin-4-yl)-N-cyanocarbamimidothioate

C16H11ClN4OS — CID 169364249

IUPACmethyl N'-(5-chloro-9-oxo-10H-acridin-4-yl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cccc2c(=O)c3cccc(Cl)c3[nH]c12)NC#N
InChIInChI=1S/C16H11ClN4OS/c1-23-16(19-8-18)20-12-7-3-5-10-14(12)21-13-9(15(10)22)4-2-6-11(13)17/h2-7H,1H3,(H,19,20)(H,21,22)
InChIKeyJYZRQEXYVGIVAX-UHFFFAOYSA-N
MW342.81 g/mol
LogP3.76
Rot. Bonds1

About methyl N'-(5-chloro-9-oxo-10H-acridin-4-yl)-N-cyanocarbamimidothioate

methyl N'-(5-chloro-9-oxo-10H-acridin-4-yl)-N-cyanocarbamimidothioate (PubChem CID 169364249) has the molecular formula C16H11ClN4OS and a molecular weight of 342.81 g/mol. Its IUPAC name is methyl N'-(5-chloro-9-oxo-10H-acridin-4-yl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(5-chloro-9-oxo-10H-acridin-4-yl)-N-cyanocarbamimidothioate
PubChem CID169364249
Molecular FormulaC16H11ClN4OS
Molecular Weight342.81 g/mol
Exact Mass342.03
IUPAC Namemethyl N'-(5-chloro-9-oxo-10H-acridin-4-yl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cccc2c(=O)c3cccc(Cl)c3[nH]c12)NC#N
InChIInChI=1S/C16H11ClN4OS/c1-23-16(19-8-18)20-12-7-3-5-10-14(12)21-13-9(15(10)22)4-2-6-11(13)17/h2-7H,1H3,(H,19,20)(H,21,22)
InChIKeyJYZRQEXYVGIVAX-UHFFFAOYSA-N
XLogP3.76
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-(7-methyl-9-oxo-10H-acridin-4-yl)carbamimidothioate
CID 169364248
methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate
CID 169361170
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid
CID 169364615
methyl N'-(2-tert-butyl-1H-indol-4-yl)-N-cyanocarbamimidothioate
CID 90244441
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid
CID 169363895
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612
methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate
CID 169363898
methyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate
CID 169363013
methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364677
methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169362063
methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate
CID 169363665
methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate
CID 169364605

Frequently Asked Questions

What is the IUPAC name of methyl N'-(5-chloro-9-oxo-10H-acridin-4-yl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(5-chloro-9-oxo-10H-acridin-4-yl)-N-cyanocarbamimidothioate (CID 169364249) is methyl N'-(5-chloro-9-oxo-10H-acridin-4-yl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(5-chloro-9-oxo-10H-acridin-4-yl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(5-chloro-9-oxo-10H-acridin-4-yl)-N-cyanocarbamimidothioate is CS/C(=N\c1cccc2c(=O)c3cccc(Cl)c3[nH]c12)NC#N.
What is the InChIKey of methyl N'-(5-chloro-9-oxo-10H-acridin-4-yl)-N-cyanocarbamimidothioate?
The InChIKey is JYZRQEXYVGIVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4OS/c1-23-16(19-8-18)20-12-7-3-5-10-14(12)21-13-9(15(10)22)4-2-6-11(13)17/h2-7H,1H3,(H,19,20)(H,21,22).
What are the key properties of methyl N'-(5-chloro-9-oxo-10H-acridin-4-yl)-N-cyanocarbamimidothioate?
methyl N'-(5-chloro-9-oxo-10H-acridin-4-yl)-N-cyanocarbamimidothioate has a molecular weight of 342.81 g/mol, XLogP of 3.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(5-chloro-9-oxo-10H-acridin-4-yl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169364249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).