methyl N-cyano-N'-(1,1-difluoropropan-2-yl)carbamimidothioate

C6H9F2N3S — CID 127011547

IUPACmethyl N-cyano-N'-(1,1-difluoropropan-2-yl)carbamimidothioate
SMILESCS/C(=N\C(C)C(F)F)NC#N
InChIInChI=1S/C6H9F2N3S/c1-4(5(7)8)11-6(12-2)10-3-9/h4-5H,1-2H3,(H,10,11)
InChIKeyZTGRYFJTSNWIMO-UHFFFAOYSA-N
MW193.22 g/mol
LogP1.43
Rot. Bonds2

About methyl N-cyano-N'-(1,1-difluoropropan-2-yl)carbamimidothioate

methyl N-cyano-N'-(1,1-difluoropropan-2-yl)carbamimidothioate (PubChem CID 127011547) has the molecular formula C6H9F2N3S and a molecular weight of 193.22 g/mol. Its IUPAC name is methyl N-cyano-N'-(1,1-difluoropropan-2-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(1,1-difluoropropan-2-yl)carbamimidothioate
PubChem CID127011547
Molecular FormulaC6H9F2N3S
Molecular Weight193.22 g/mol
Exact Mass193.05
IUPAC Namemethyl N-cyano-N'-(1,1-difluoropropan-2-yl)carbamimidothioate
SMILESCS/C(=N\C(C)C(F)F)NC#N
InChIInChI=1S/C6H9F2N3S/c1-4(5(7)8)11-6(12-2)10-3-9/h4-5H,1-2H3,(H,10,11)
InChIKeyZTGRYFJTSNWIMO-UHFFFAOYSA-N
XLogP1.43
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 51.43
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'}

Analyze methyl N-cyano-N'-(1,1-difluoropropan-2-yl)carbamimidothioate with MolForge

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Related Compounds

2-{[(Cyanoimino)(methylthio)methyl]amino}propane
CID 537571
methyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate
CID 14699822
methyl N-cyano-N'-(3,3,3-trifluoropropyl)carbamimidothioate
CID 80489079
methyl N-cyano-N'-(4,4,4-trifluorobutan-2-yl)carbamimidothioate
CID 105935684
methyl N-cyano-N'-(2,2,3,3-tetrafluoropropyl)carbamimidothioate
CID 106292733
methyl N-cyano-N'-(2,2-difluoroethyl)carbamimidothioate
CID 115407160
methyl N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidothioate
CID 115519697
methyl N-cyano-N'-(5,5,5-trifluoropentyl)carbamimidothioate
CID 115519740
methyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate
CID 130504303
methyl N-cyano-N'-(3,3-difluorocyclopentyl)carbamimidothioate
CID 130639307
methyl N-cyano-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamimidothioate
CID 131026024
n'-Cyano-n-(2,2-difluoropropyl)(methylsulfanyl)methanimidamide
CID 164645494

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(1,1-difluoropropan-2-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(1,1-difluoropropan-2-yl)carbamimidothioate (CID 127011547) is methyl N-cyano-N'-(1,1-difluoropropan-2-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(1,1-difluoropropan-2-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(1,1-difluoropropan-2-yl)carbamimidothioate is CS/C(=N\C(C)C(F)F)NC#N.
What is the InChIKey of methyl N-cyano-N'-(1,1-difluoropropan-2-yl)carbamimidothioate?
The InChIKey is ZTGRYFJTSNWIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3S/c1-4(5(7)8)11-6(12-2)10-3-9/h4-5H,1-2H3,(H,10,11).
What are the key properties of methyl N-cyano-N'-(1,1-difluoropropan-2-yl)carbamimidothioate?
methyl N-cyano-N'-(1,1-difluoropropan-2-yl)carbamimidothioate has a molecular weight of 193.22 g/mol, XLogP of 1.43, 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'-(1,1-difluoropropan-2-yl)carbamimidothioate is sourced from PubChem (CID 127011547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).