methyl N-cyano-N'-[(3,3-difluorocyclobutyl)methyl]carbamimidothioate

C8H11F2N3S — CID 130758491

IUPACmethyl N-cyano-N'-[(3,3-difluorocyclobutyl)methyl]carbamimidothioate
SMILESCS/C(=N\CC1CC(F)(F)C1)NC#N
InChIInChI=1S/C8H11F2N3S/c1-14-7(13-5-11)12-4-6-2-8(9,10)3-6/h6H,2-4H2,1H3,(H,12,13)
InChIKeyQFADKQQFMHPCQI-UHFFFAOYSA-N
MW219.26 g/mol
LogP1.82
Rot. Bonds2

About methyl N-cyano-N'-[(3,3-difluorocyclobutyl)methyl]carbamimidothioate

methyl N-cyano-N'-[(3,3-difluorocyclobutyl)methyl]carbamimidothioate (PubChem CID 130758491) has the molecular formula C8H11F2N3S and a molecular weight of 219.26 g/mol. Its IUPAC name is methyl N-cyano-N'-[(3,3-difluorocyclobutyl)methyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[(3,3-difluorocyclobutyl)methyl]carbamimidothioate
PubChem CID130758491
Molecular FormulaC8H11F2N3S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Namemethyl N-cyano-N'-[(3,3-difluorocyclobutyl)methyl]carbamimidothioate
SMILESCS/C(=N\CC1CC(F)(F)C1)NC#N
InChIInChI=1S/C8H11F2N3S/c1-14-7(13-5-11)12-4-6-2-8(9,10)3-6/h6H,2-4H2,1H3,(H,12,13)
InChIKeyQFADKQQFMHPCQI-UHFFFAOYSA-N
XLogP1.82
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[(3,3-difluorocyclobutyl)methyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[(3,3-difluorocyclobutyl)methyl]carbamimidothioate (CID 130758491) is methyl N-cyano-N'-[(3,3-difluorocyclobutyl)methyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[(3,3-difluorocyclobutyl)methyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[(3,3-difluorocyclobutyl)methyl]carbamimidothioate is CS/C(=N\CC1CC(F)(F)C1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[(3,3-difluorocyclobutyl)methyl]carbamimidothioate?
The InChIKey is QFADKQQFMHPCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3S/c1-14-7(13-5-11)12-4-6-2-8(9,10)3-6/h6H,2-4H2,1H3,(H,12,13).
What are the key properties of methyl N-cyano-N'-[(3,3-difluorocyclobutyl)methyl]carbamimidothioate?
methyl N-cyano-N'-[(3,3-difluorocyclobutyl)methyl]carbamimidothioate has a molecular weight of 219.26 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[(3,3-difluorocyclobutyl)methyl]carbamimidothioate is sourced from PubChem (CID 130758491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).