methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate

C11H10BrN3O2S — CID 169360643

IUPACmethyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
SMILESCOC(=O)c1cc(/N=C(/NC#N)SC)ccc1Br
InChIInChI=1S/C11H10BrN3O2S/c1-17-10(16)8-5-7(3-4-9(8)12)15-11(18-2)14-6-13/h3-5H,1-2H3,(H,14,15)
InChIKeyRKCWMCWKZHNSRY-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.66
Rot. Bonds2

About methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate

methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate (PubChem CID 169360643) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
PubChem CID169360643
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC Namemethyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
SMILESCOC(=O)c1cc(/N=C(/NC#N)SC)ccc1Br
InChIInChI=1S/C11H10BrN3O2S/c1-17-10(16)8-5-7(3-4-9(8)12)15-11(18-2)14-6-13/h3-5H,1-2H3,(H,14,15)
InChIKeyRKCWMCWKZHNSRY-UHFFFAOYSA-N
XLogP2.66
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.66
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 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
CID 169364694
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid
CID 169361717
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate
CID 169360202
methyl 5-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]furan-2-carboxylate
CID 169361519
methyl 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-fluorobenzoate
CID 169362602
methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate
CID 129132016
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate
CID 169362042
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid
CID 169361128
methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169360844
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate
CID 169363923

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate?
The IUPAC name of methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate (CID 169360643) is methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate.
What is the SMILES notation for methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate?
The canonical SMILES for methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate is COC(=O)c1cc(/N=C(/NC#N)SC)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate?
The InChIKey is RKCWMCWKZHNSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c1-17-10(16)8-5-7(3-4-9(8)12)15-11(18-2)14-6-13/h3-5H,1-2H3,(H,14,15).
What are the key properties of methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate?
methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate has a molecular weight of 328.19 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate is sourced from PubChem (CID 169360643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).