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

C13H11N3OS — CID 169361398

IUPACmethyl N-cyano-N'-[3-(furan-2-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(-c2ccco2)c1)NC#N
InChIInChI=1S/C13H11N3OS/c1-18-13(15-9-14)16-11-5-2-4-10(8-11)12-6-3-7-17-12/h2-8H,1H3,(H,15,16)
InChIKeyFZPJIZYTFQINMM-UHFFFAOYSA-N
MW257.32 g/mol
LogP3.37
Rot. Bonds2

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

methyl N-cyano-N'-[3-(furan-2-yl)phenyl]carbamimidothioate (PubChem CID 169361398) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-(furan-2-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-(furan-2-yl)phenyl]carbamimidothioate
PubChem CID169361398
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Namemethyl N-cyano-N'-[3-(furan-2-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(-c2ccco2)c1)NC#N
InChIInChI=1S/C13H11N3OS/c1-18-13(15-9-14)16-11-5-2-4-10(8-11)12-6-3-7-17-12/h2-8H,1H3,(H,15,16)
InChIKeyFZPJIZYTFQINMM-UHFFFAOYSA-N
XLogP3.37
TPSA61.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 53.37
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-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate
CID 169364351
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate
CID 169361167
bis[3-(furan-2-yl)phenyl]diazene
CID 10519323
methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
CID 90070799
methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate
CID 169363745
methyl N-cyano-N'-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]carbamimidothioate
CID 169364323
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
CID 169361243
methyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate
CID 169360746
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate
CID 169361436
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[3-(furan-2-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-(furan-2-yl)phenyl]carbamimidothioate (CID 169361398) is methyl N-cyano-N'-[3-(furan-2-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-(furan-2-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-(furan-2-yl)phenyl]carbamimidothioate is CS/C(=N\c1cccc(-c2ccco2)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[3-(furan-2-yl)phenyl]carbamimidothioate?
The InChIKey is FZPJIZYTFQINMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-18-13(15-9-14)16-11-5-2-4-10(8-11)12-6-3-7-17-12/h2-8H,1H3,(H,15,16).
What are the key properties of methyl N-cyano-N'-[3-(furan-2-yl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[3-(furan-2-yl)phenyl]carbamimidothioate has a molecular weight of 257.32 g/mol, XLogP of 3.37, 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'-[3-(furan-2-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 169361398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).