3,3,4,4,5,5,5-heptafluoropentyl carbamimidothioate

C6H7F7N2S — CID 87719259

IUPAC3,3,4,4,5,5,5-heptafluoropentyl carbamimidothioate
SMILES[H]/N=C(\N)SCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F7N2S/c7-4(8,1-2-16-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H3,14,15)
InChIKeyFGBDWQCSSLJMDH-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.84
Rot. Bonds4

About 3,3,4,4,5,5,5-heptafluoropentyl carbamimidothioate

3,3,4,4,5,5,5-heptafluoropentyl carbamimidothioate (PubChem CID 87719259) has the molecular formula C6H7F7N2S and a molecular weight of 272.19 g/mol. Its IUPAC name is 3,3,4,4,5,5,5-heptafluoropentyl carbamimidothioate.

Molecular Properties

Compound Name3,3,4,4,5,5,5-heptafluoropentyl carbamimidothioate
PubChem CID87719259
Molecular FormulaC6H7F7N2S
Molecular Weight272.19 g/mol
Exact Mass272.02
IUPAC Name3,3,4,4,5,5,5-heptafluoropentyl carbamimidothioate
SMILES[H]/N=C(\N)SCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F7N2S/c7-4(8,1-2-16-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H3,14,15)
InChIKeyFGBDWQCSSLJMDH-UHFFFAOYSA-N
XLogP2.84
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,5-heptafluoropentyl carbamimidothioate?
The IUPAC name of 3,3,4,4,5,5,5-heptafluoropentyl carbamimidothioate (CID 87719259) is 3,3,4,4,5,5,5-heptafluoropentyl carbamimidothioate.
What is the SMILES notation for 3,3,4,4,5,5,5-heptafluoropentyl carbamimidothioate?
The canonical SMILES for 3,3,4,4,5,5,5-heptafluoropentyl carbamimidothioate is [H]/N=C(\N)SCCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,5-heptafluoropentyl carbamimidothioate?
The InChIKey is FGBDWQCSSLJMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F7N2S/c7-4(8,1-2-16-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H3,14,15).
What are the key properties of 3,3,4,4,5,5,5-heptafluoropentyl carbamimidothioate?
3,3,4,4,5,5,5-heptafluoropentyl carbamimidothioate has a molecular weight of 272.19 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,5-heptafluoropentyl carbamimidothioate is sourced from PubChem (CID 87719259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).