methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate

C12H12FN3O2S — CID 169363923

IUPACmethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(F)cc1/N=C(/NC#N)SC
InChIInChI=1S/C12H12FN3O2S/c1-7-4-8(11(17)18-2)10(5-9(7)13)16-12(19-3)15-6-14/h4-5H,1-3H3,(H,15,16)
InChIKeyOBQVEVFPZYPIFB-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.34
Rot. Bonds2

About methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate

methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate (PubChem CID 169363923) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate
PubChem CID169363923
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Namemethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(F)cc1/N=C(/NC#N)SC
InChIInChI=1S/C12H12FN3O2S/c1-7-4-8(11(17)18-2)10(5-9(7)13)16-12(19-3)15-6-14/h4-5H,1-3H3,(H,15,16)
InChIKeyOBQVEVFPZYPIFB-UHFFFAOYSA-N
XLogP2.34
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.34
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

2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
CID 169360263
methyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate
CID 169362176
methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 169362653
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate
CID 169362042
methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate
CID 168605132
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate
CID 169360202
4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
CID 169364355
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid
CID 169364501
methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
CID 169364694
methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate
CID 169360491
methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360643
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate?
The IUPAC name of methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate (CID 169363923) is methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate.
What is the SMILES notation for methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate?
The canonical SMILES for methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate is COC(=O)c1cc(C)c(F)cc1/N=C(/NC#N)SC.
What is the InChIKey of methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate?
The InChIKey is OBQVEVFPZYPIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-7-4-8(11(17)18-2)10(5-9(7)13)16-12(19-3)15-6-14/h4-5H,1-3H3,(H,15,16).
What are the key properties of methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate?
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate has a molecular weight of 281.31 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate is sourced from PubChem (CID 169363923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).