methyl 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate

C17H14FN3O2S — CID 169362602

IUPACmethyl 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(-c2ccc(/N=C(/NC#N)SC)cc2)c1
InChIInChI=1S/C17H14FN3O2S/c1-23-16(22)13-7-12(8-14(18)9-13)11-3-5-15(6-4-11)21-17(24-2)20-10-19/h3-9H,1-2H3,(H,20,21)
InChIKeyBASQASHFYDYFHZ-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.70
Rot. Bonds3

About methyl 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate

methyl 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate (PubChem CID 169362602) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate
PubChem CID169362602
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Namemethyl 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(-c2ccc(/N=C(/NC#N)SC)cc2)c1
InChIInChI=1S/C17H14FN3O2S/c1-23-16(22)13-7-12(8-14(18)9-13)11-3-5-15(6-4-11)21-17(24-2)20-10-19/h3-9H,1-2H3,(H,20,21)
InChIKeyBASQASHFYDYFHZ-UHFFFAOYSA-N
XLogP3.70
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.70
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'}

Analyze methyl 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]furan-2-carboxylate
CID 169361519
methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
CID 169364694
methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360643
methyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate
CID 169361568
methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate
CID 169363775
methyl N-cyano-N'-[4-[4-(pentanoylamino)phenyl]phenyl]carbamimidothioate
CID 118636371
methyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate
CID 169363848
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate
CID 169363923
4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188
methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate
CID 169361473
methyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate
CID 142011406
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate?
The IUPAC name of methyl 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate (CID 169362602) is methyl 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate.
What is the SMILES notation for methyl 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate?
The canonical SMILES for methyl 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate is COC(=O)c1cc(F)cc(-c2ccc(/N=C(/NC#N)SC)cc2)c1.
What is the InChIKey of methyl 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate?
The InChIKey is BASQASHFYDYFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c1-23-16(22)13-7-12(8-14(18)9-13)11-3-5-15(6-4-11)21-17(24-2)20-10-19/h3-9H,1-2H3,(H,20,21).
What are the key properties of methyl 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate?
methyl 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate has a molecular weight of 343.38 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate is sourced from PubChem (CID 169362602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).