methyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate

C12H13N3OS — CID 169364103

IUPACmethyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate
SMILESC=Cc1cc(/N=C(/NC#N)SC)ccc1OC
InChIInChI=1S/C12H13N3OS/c1-4-9-7-10(5-6-11(9)16-2)15-12(17-3)14-8-13/h4-7H,1H2,2-3H3,(H,14,15)
InChIKeyPWCOZLHQZIFLKF-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.76
Rot. Bonds3

About methyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate

methyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate (PubChem CID 169364103) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is methyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate
PubChem CID169364103
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Namemethyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate
SMILESC=Cc1cc(/N=C(/NC#N)SC)ccc1OC
InChIInChI=1S/C12H13N3OS/c1-4-9-7-10(5-6-11(9)16-2)15-12(17-3)14-8-13/h4-7H,1H2,2-3H3,(H,14,15)
InChIKeyPWCOZLHQZIFLKF-UHFFFAOYSA-N
XLogP2.76
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.76
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'}

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Related Compounds

methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate
CID 169361073
methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate
CID 169363016
methyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate
CID 169362358
methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate
CID 169362849
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-[3-fluoro-4-(3-methoxyphenoxy)phenyl]carbamimidothioate
CID 169363732
methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
CID 169364694
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231
methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate
CID 169361436
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid
CID 169361717
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate (CID 169364103) is methyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate is C=Cc1cc(/N=C(/NC#N)SC)ccc1OC.
What is the InChIKey of methyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate?
The InChIKey is PWCOZLHQZIFLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-4-9-7-10(5-6-11(9)16-2)15-12(17-3)14-8-13/h4-7H,1H2,2-3H3,(H,14,15).
What are the key properties of methyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate?
methyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate has a molecular weight of 247.32 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate is sourced from PubChem (CID 169364103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).