methyl N-cyano-N'-(7-methyl-9-oxo-10H-acridin-4-yl)carbamimidothioate

C17H14N4OS — CID 169364248

IUPACmethyl N-cyano-N'-(7-methyl-9-oxo-10H-acridin-4-yl)carbamimidothioate
SMILESCS/C(=N\c1cccc2c(=O)c3cc(C)ccc3[nH]c12)NC#N
InChIInChI=1S/C17H14N4OS/c1-10-6-7-13-12(8-10)16(22)11-4-3-5-14(15(11)20-13)21-17(23-2)19-9-18/h3-8H,1-2H3,(H,19,21)(H,20,22)
InChIKeyALTPEVYFCSAGLV-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.41
Rot. Bonds1

About methyl N-cyano-N'-(7-methyl-9-oxo-10H-acridin-4-yl)carbamimidothioate

methyl N-cyano-N'-(7-methyl-9-oxo-10H-acridin-4-yl)carbamimidothioate (PubChem CID 169364248) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is methyl N-cyano-N'-(7-methyl-9-oxo-10H-acridin-4-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(7-methyl-9-oxo-10H-acridin-4-yl)carbamimidothioate
PubChem CID169364248
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Namemethyl N-cyano-N'-(7-methyl-9-oxo-10H-acridin-4-yl)carbamimidothioate
SMILESCS/C(=N\c1cccc2c(=O)c3cc(C)ccc3[nH]c12)NC#N
InChIInChI=1S/C17H14N4OS/c1-10-6-7-13-12(8-10)16(22)11-4-3-5-14(15(11)20-13)21-17(23-2)19-9-18/h3-8H,1-2H3,(H,19,21)(H,20,22)
InChIKeyALTPEVYFCSAGLV-UHFFFAOYSA-N
XLogP3.41
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.41
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'-(5-chloro-9-oxo-10H-acridin-4-yl)-N-cyanocarbamimidothioate
CID 169364249
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid
CID 169364615
methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate
CID 169363049
2,8-dimethyl-5,11-dihydroquinolino[3,2-b]quinoline-6,12-dione
CID 24764365
2,7-dimethyl-10H-acridin-9-one
CID 13293445
2-methyl-5,10-dihydroindolo[3,2-b]quinolin-11-one
CID 10681996
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid
CID 169363895
methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate
CID 169361652
methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate
CID 169362951
methyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate
CID 169363013
7-methyl-5,10-dihydroindolo[3,2-b]quinolin-11-one
CID 10776936
4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid
CID 169364221

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(7-methyl-9-oxo-10H-acridin-4-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(7-methyl-9-oxo-10H-acridin-4-yl)carbamimidothioate (CID 169364248) is methyl N-cyano-N'-(7-methyl-9-oxo-10H-acridin-4-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(7-methyl-9-oxo-10H-acridin-4-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(7-methyl-9-oxo-10H-acridin-4-yl)carbamimidothioate is CS/C(=N\c1cccc2c(=O)c3cc(C)ccc3[nH]c12)NC#N.
What is the InChIKey of methyl N-cyano-N'-(7-methyl-9-oxo-10H-acridin-4-yl)carbamimidothioate?
The InChIKey is ALTPEVYFCSAGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-10-6-7-13-12(8-10)16(22)11-4-3-5-14(15(11)20-13)21-17(23-2)19-9-18/h3-8H,1-2H3,(H,19,21)(H,20,22).
What are the key properties of methyl N-cyano-N'-(7-methyl-9-oxo-10H-acridin-4-yl)carbamimidothioate?
methyl N-cyano-N'-(7-methyl-9-oxo-10H-acridin-4-yl)carbamimidothioate has a molecular weight of 322.39 g/mol, XLogP of 3.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(7-methyl-9-oxo-10H-acridin-4-yl)carbamimidothioate is sourced from PubChem (CID 169364248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).