methyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate

C11H13N3OS — CID 169360361

IUPACmethyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate
SMILESCOc1cccc(C)c1/N=C(/NC#N)SC
InChIInChI=1S/C11H13N3OS/c1-8-5-4-6-9(15-2)10(8)14-11(16-3)13-7-12/h4-6H,1-3H3,(H,13,14)
InChIKeyUCJRNSSQJLSZBZ-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.42
Rot. Bonds2

About methyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate

methyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate (PubChem CID 169360361) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is methyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate
PubChem CID169360361
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Namemethyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate
SMILESCOc1cccc(C)c1/N=C(/NC#N)SC
InChIInChI=1S/C11H13N3OS/c1-8-5-4-6-9(15-2)10(8)14-11(16-3)13-7-12/h4-6H,1-3H3,(H,13,14)
InChIKeyUCJRNSSQJLSZBZ-UHFFFAOYSA-N
XLogP2.42
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate with MolForge

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Related Compounds

methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate
CID 169360202
methyl N'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate
CID 169363373
methyl N-cyano-N'-[2-fluoro-6-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169362760
methyl N-cyano-N'-[2-fluoro-6-(3-methoxypropoxy)phenyl]carbamimidothioate
CID 169362757
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate
CID 137436477
methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate
CID 103414201
methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate
CID 169360531
methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate
CID 169361473
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl N-cyano-N'-[3-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate
CID 169364150
methyl N-cyano-N'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate
CID 169362581

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate (CID 169360361) is methyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate is COc1cccc(C)c1/N=C(/NC#N)SC.
What is the InChIKey of methyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate?
The InChIKey is UCJRNSSQJLSZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-8-5-4-6-9(15-2)10(8)14-11(16-3)13-7-12/h4-6H,1-3H3,(H,13,14).
What are the key properties of methyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate?
methyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate has a molecular weight of 235.31 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate is sourced from PubChem (CID 169360361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).