methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate

C11H10N4O4S — CID 169362042

IUPACmethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1/N=C(/NC#N)SC
InChIInChI=1S/C11H10N4O4S/c1-19-10(16)8-4-3-7(15(17)18)5-9(8)14-11(20-2)13-6-12/h3-5H,1-2H3,(H,13,14)
InChIKeyXQMPMDYWNDAQJQ-UHFFFAOYSA-N
MW294.29 g/mol
LogP1.80
Rot. Bonds3

About methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate

methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate (PubChem CID 169362042) has the molecular formula C11H10N4O4S and a molecular weight of 294.29 g/mol. Its IUPAC name is methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate
PubChem CID169362042
Molecular FormulaC11H10N4O4S
Molecular Weight294.29 g/mol
Exact Mass294.04
IUPAC Namemethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1/N=C(/NC#N)SC
InChIInChI=1S/C11H10N4O4S/c1-19-10(16)8-4-3-7(15(17)18)5-9(8)14-11(20-2)13-6-12/h3-5H,1-2H3,(H,13,14)
InChIKeyXQMPMDYWNDAQJQ-UHFFFAOYSA-N
XLogP1.80
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'-(2-methoxy-5-nitrophenyl)carbamimidothioate
CID 169364619
methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate
CID 169360409
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate
CID 169363923
methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
CID 169364694
methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 169362653
methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate
CID 169360349
methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364677
methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360643
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid
CID 169364527
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612
methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate
CID 169363049
methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate
CID 169363622

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate?
The IUPAC name of methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate (CID 169362042) is methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate.
What is the SMILES notation for methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate?
The canonical SMILES for methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])cc1/N=C(/NC#N)SC.
What is the InChIKey of methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate?
The InChIKey is XQMPMDYWNDAQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4S/c1-19-10(16)8-4-3-7(15(17)18)5-9(8)14-11(20-2)13-6-12/h3-5H,1-2H3,(H,13,14).
What are the key properties of methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate?
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate has a molecular weight of 294.29 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate is sourced from PubChem (CID 169362042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).