methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate

C12H13N3O2S — CID 169360202

IUPACmethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1/N=C(/NC#N)SC
InChIInChI=1S/C12H13N3O2S/c1-8-5-4-6-9(11(16)17-2)10(8)15-12(18-3)14-7-13/h4-6H,1-3H3,(H,14,15)
InChIKeyPMWCWEVQTITDOV-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.20
Rot. Bonds2

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

methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate (PubChem CID 169360202) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate
PubChem CID169360202
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Namemethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1/N=C(/NC#N)SC
InChIInChI=1S/C12H13N3O2S/c1-8-5-4-6-9(11(16)17-2)10(8)15-12(18-3)14-7-13/h4-6H,1-3H3,(H,14,15)
InChIKeyPMWCWEVQTITDOV-UHFFFAOYSA-N
XLogP2.20
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.20
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 N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate
CID 169360361
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate
CID 169363923
methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
CID 169364694
methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360643
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate
CID 169362042
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid
CID 169363895
methyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate
CID 169361568
methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 169362653
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid
CID 169364527
methyl N-cyano-N'-[2-fluoro-6-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169362760
methyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate
CID 137436477

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate?
The IUPAC name of methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate (CID 169360202) is methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate?
The canonical SMILES for methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate is COC(=O)c1cccc(C)c1/N=C(/NC#N)SC.
What is the InChIKey of methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate?
The InChIKey is PMWCWEVQTITDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-5-4-6-9(11(16)17-2)10(8)15-12(18-3)14-7-13/h4-6H,1-3H3,(H,14,15).
What are the key properties of methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate?
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate has a molecular weight of 263.32 g/mol, XLogP of 2.20, 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]-3-methylbenzoate is sourced from PubChem (CID 169360202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).