methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate

C13H10N4O2S — CID 169363049

IUPACmethyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate
SMILESCS/C(=N\c1cccc2c([N+](=O)[O-])cccc12)NC#N
InChIInChI=1S/C13H10N4O2S/c1-20-13(15-8-14)16-11-6-2-5-10-9(11)4-3-7-12(10)17(18)19/h2-7H,1H3,(H,15,16)
InChIKeyNJPRRSWRMNYPSX-UHFFFAOYSA-N
MW286.32 g/mol
LogP3.17
Rot. Bonds2

About methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate

methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate (PubChem CID 169363049) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate
PubChem CID169363049
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Namemethyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate
SMILESCS/C(=N\c1cccc2c([N+](=O)[O-])cccc12)NC#N
InChIInChI=1S/C13H10N4O2S/c1-20-13(15-8-14)16-11-6-2-5-10-9(11)4-3-7-12(10)17(18)19/h2-7H,1H3,(H,15,16)
InChIKeyNJPRRSWRMNYPSX-UHFFFAOYSA-N
XLogP3.17
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 53.17
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

5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid
CID 169364615
methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364677
methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate
CID 169363622
methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate
CID 169360349
methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
CID 169360136
methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364576
methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate
CID 169363340
methyl N-cyano-N'-(2-methoxy-5-nitrophenyl)carbamimidothioate
CID 169364619
methyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate
CID 169363837
methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate
CID 169362532
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate
CID 169362042
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid
CID 169363895

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate (CID 169363049) is methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate is CS/C(=N\c1cccc2c([N+](=O)[O-])cccc12)NC#N.
What is the InChIKey of methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate?
The InChIKey is NJPRRSWRMNYPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c1-20-13(15-8-14)16-11-6-2-5-10-9(11)4-3-7-12(10)17(18)19/h2-7H,1H3,(H,15,16).
What are the key properties of methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate?
methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate has a molecular weight of 286.32 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate is sourced from PubChem (CID 169363049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).