methyl N-cyano-N'-(furan-2-ylmethyl)carbamimidothioate

C8H9N3OS — CID 2726471

IUPACmethyl N-cyano-N'-(furan-2-ylmethyl)carbamimidothioate
SMILESCS/C(=N\Cc1ccco1)NC#N
InChIInChI=1S/C8H9N3OS/c1-13-8(11-6-9)10-5-7-3-2-4-12-7/h2-4H,5H2,1H3,(H,10,11)
InChIKeyAKCIVBBVXRRMIU-UHFFFAOYSA-N
MW195.25 g/mol
LogP1.57
Rot. Bonds2

About methyl N-cyano-N'-(furan-2-ylmethyl)carbamimidothioate

methyl N-cyano-N'-(furan-2-ylmethyl)carbamimidothioate (PubChem CID 2726471) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is methyl N-cyano-N'-(furan-2-ylmethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(furan-2-ylmethyl)carbamimidothioate
PubChem CID2726471
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Namemethyl N-cyano-N'-(furan-2-ylmethyl)carbamimidothioate
SMILESCS/C(=N\Cc1ccco1)NC#N
InChIInChI=1S/C8H9N3OS/c1-13-8(11-6-9)10-5-7-3-2-4-12-7/h2-4H,5H2,1H3,(H,10,11)
InChIKeyAKCIVBBVXRRMIU-UHFFFAOYSA-N
XLogP1.57
TPSA61.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 51.57
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

2-(Isothiocyanatomethyl)furan
CID 78380
5-(2-furanylmethylimino)-N,N-dimethyl-1,2,4-dithiazol-3-amine;hydrobromide
CID 360475
3-((Furan-2-ylmethyl)imino)-N,N-dimethyl-3H-1,2,4-dithiazol-5-amine hydrobromide
CID 360474
N-(5-methyl-4-oxo-4,5-dihydro-1,3-thiazol-2-yl)-2-furamide
CID 135449187
Furfurylamine, N-(2-oxazolinyl)-
CID 58382
Biguanide, 1-furfuryl-, monohydrochloride
CID 135624049
Furfuryl Biguanide
CID 21230
Formamidine, N,N-dimethyl-N'-furfuryl-
CID 49386
N-(2-furylmethyl)guanidine
CID 3754096
[(3,5-Dimethylpiperidin-1-yl)(methylsulfanyl)methylidene][(furan-2-yl)methyl]amine hydroiodide
CID 42962662
1-(5-Methylfurfuryl) Biguanide
CID 21213
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-furamide
CID 693991

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(furan-2-ylmethyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(furan-2-ylmethyl)carbamimidothioate (CID 2726471) is methyl N-cyano-N'-(furan-2-ylmethyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(furan-2-ylmethyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(furan-2-ylmethyl)carbamimidothioate is CS/C(=N\Cc1ccco1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(furan-2-ylmethyl)carbamimidothioate?
The InChIKey is AKCIVBBVXRRMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c1-13-8(11-6-9)10-5-7-3-2-4-12-7/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of methyl N-cyano-N'-(furan-2-ylmethyl)carbamimidothioate?
methyl N-cyano-N'-(furan-2-ylmethyl)carbamimidothioate has a molecular weight of 195.25 g/mol, XLogP of 1.57, 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'-(furan-2-ylmethyl)carbamimidothioate is sourced from PubChem (CID 2726471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).