methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate

C11H12N4O3S — CID 169363340

IUPACmethyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate
SMILESCCOc1ccc(/N=C(/NC#N)SC)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O3S/c1-3-18-8-4-5-9(10(6-8)15(16)17)14-11(19-2)13-7-12/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyQUPYUCUVRKJPQO-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.41
Rot. Bonds4

About methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate

methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate (PubChem CID 169363340) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate
PubChem CID169363340
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Namemethyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate
SMILESCCOc1ccc(/N=C(/NC#N)SC)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O3S/c1-3-18-8-4-5-9(10(6-8)15(16)17)14-11(19-2)13-7-12/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyQUPYUCUVRKJPQO-UHFFFAOYSA-N
XLogP2.41
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364677
methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate
CID 169363622
methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate
CID 169363049
methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
CID 169360136
methyl N-cyano-N'-(2-methoxy-5-nitrophenyl)carbamimidothioate
CID 169364619
methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364576
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate
CID 169362042
2-[(4-ethoxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169340530
methyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate
CID 169363837
methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate
CID 169360409
2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609319

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate (CID 169363340) is methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate is CCOc1ccc(/N=C(/NC#N)SC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate?
The InChIKey is QUPYUCUVRKJPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-3-18-8-4-5-9(10(6-8)15(16)17)14-11(19-2)13-7-12/h4-6H,3H2,1-2H3,(H,13,14).
What are the key properties of methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate?
methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate has a molecular weight of 280.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate is sourced from PubChem (CID 169363340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).