methyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate

C17H15N3O2S — CID 169361568

IUPACmethyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccccc2/N=C(/NC#N)SC)c1
InChIInChI=1S/C17H15N3O2S/c1-22-16(21)13-7-5-6-12(10-13)14-8-3-4-9-15(14)20-17(23-2)19-11-18/h3-10H,1-2H3,(H,19,20)
InChIKeyRSUQYULBQPLZAF-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.56
Rot. Bonds3

About methyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate

methyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate (PubChem CID 169361568) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is methyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate
PubChem CID169361568
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Namemethyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccccc2/N=C(/NC#N)SC)c1
InChIInChI=1S/C17H15N3O2S/c1-22-16(21)13-7-5-6-12(10-13)14-8-3-4-9-15(14)20-17(23-2)19-11-18/h3-10H,1-2H3,(H,19,20)
InChIKeyRSUQYULBQPLZAF-UHFFFAOYSA-N
XLogP3.56
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.56
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

methyl 5-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]furan-2-carboxylate
CID 169363363
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612
methyl 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate
CID 169362602
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid
CID 169364570
methyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate
CID 169360690
ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360189
methyl 3-(2-ethynylphenyl)benzoate
CID 175646821
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid
CID 169363895
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate
CID 169363923
methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
CID 169364694
methyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate
CID 169360715
methyl 3-(2-cyanothiophen-3-yl)benzoate
CID 18945141

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate?
The IUPAC name of methyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate (CID 169361568) is methyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate.
What is the SMILES notation for methyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate?
The canonical SMILES for methyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate is COC(=O)c1cccc(-c2ccccc2/N=C(/NC#N)SC)c1.
What is the InChIKey of methyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate?
The InChIKey is RSUQYULBQPLZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-22-16(21)13-7-5-6-12(10-13)14-8-3-4-9-15(14)20-17(23-2)19-11-18/h3-10H,1-2H3,(H,19,20).
What are the key properties of methyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate?
methyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate has a molecular weight of 325.39 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate is sourced from PubChem (CID 169361568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).