methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate

C12H15N3O2S — CID 169361287

IUPACmethyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate
SMILESCOCCOc1cccc(/N=C(/NC#N)SC)c1
InChIInChI=1S/C12H15N3O2S/c1-16-6-7-17-11-5-3-4-10(8-11)15-12(18-2)14-9-13/h3-5,8H,6-7H2,1-2H3,(H,14,15)
InChIKeyYRRWEWYSGAMJIS-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.13
Rot. Bonds5

About methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate

methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate (PubChem CID 169361287) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate
PubChem CID169361287
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Namemethyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate
SMILESCOCCOc1cccc(/N=C(/NC#N)SC)c1
InChIInChI=1S/C12H15N3O2S/c1-16-6-7-17-11-5-3-4-10(8-11)15-12(18-2)14-9-13/h3-5,8H,6-7H2,1-2H3,(H,14,15)
InChIKeyYRRWEWYSGAMJIS-UHFFFAOYSA-N
XLogP2.13
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate
CID 169361180
methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate
CID 169363775
methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate
CID 169361401
methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
CID 90070799
2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium
CID 169364136
methyl N-cyano-N'-[2-fluoro-6-(3-methoxypropoxy)phenyl]carbamimidothioate
CID 169362757
methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate
CID 169363745
methyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate
CID 169363837
methyl N-cyano-N'-[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamimidothioate
CID 169361154
2-chloro-N'-[3-(2-methoxyethoxy)phenyl]ethanimidamide
CID 169366194
3-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid
CID 169361927
methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate
CID 169362386

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate (CID 169361287) is methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate is COCCOc1cccc(/N=C(/NC#N)SC)c1.
What is the InChIKey of methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate?
The InChIKey is YRRWEWYSGAMJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-16-6-7-17-11-5-3-4-10(8-11)15-12(18-2)14-9-13/h3-5,8H,6-7H2,1-2H3,(H,14,15).
What are the key properties of methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate?
methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate has a molecular weight of 265.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate is sourced from PubChem (CID 169361287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).