ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate

C12H13N3O2S — CID 169360189

IUPACethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
SMILESCCOC(=O)c1ccccc1/N=C(/NC#N)SC
InChIInChI=1S/C12H13N3O2S/c1-3-17-11(16)9-6-4-5-7-10(9)15-12(18-2)14-8-13/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyRDSCBYHWCLHIKH-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.28
Rot. Bonds3

About ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate

ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate (PubChem CID 169360189) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
PubChem CID169360189
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Nameethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
SMILESCCOC(=O)c1ccccc1/N=C(/NC#N)SC
InChIInChI=1S/C12H13N3O2S/c1-3-17-11(16)9-6-4-5-7-10(9)15-12(18-2)14-8-13/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyRDSCBYHWCLHIKH-UHFFFAOYSA-N
XLogP2.28
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.28
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'}

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Related Compounds

ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate
CID 169362939
methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate
CID 169364868
2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate
CID 169363544
methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169360799
methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate
CID 169363023
ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate
CID 169362309
methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate
CID 169363223
methyl 5-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]furan-2-carboxylate
CID 169363363
methyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate
CID 169361568
ethyl 2-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 169363309
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid
CID 169361717

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate?
The IUPAC name of ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate (CID 169360189) is ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate?
The canonical SMILES for ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate is CCOC(=O)c1ccccc1/N=C(/NC#N)SC.
What is the InChIKey of ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate?
The InChIKey is RDSCBYHWCLHIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-3-17-11(16)9-6-4-5-7-10(9)15-12(18-2)14-8-13/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate?
ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate has a molecular weight of 263.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate is sourced from PubChem (CID 169360189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).