1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylthiourea

C6H7F7N2S — CID 23274434

IUPAC1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylthiourea
SMILESCNC(=S)NCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F7N2S/c1-14-3(16)15-2-4(7,8)5(9,10)6(11,12)13/h2H2,1H3,(H2,14,15,16)
InChIKeyVCBWYBOKEVUWDU-UHFFFAOYSA-N
MW272.19 g/mol
LogP1.91
Rot. Bonds3

About 1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylthiourea

1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylthiourea (PubChem CID 23274434) has the molecular formula C6H7F7N2S and a molecular weight of 272.19 g/mol. Its IUPAC name is 1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylthiourea
PubChem CID23274434
Molecular FormulaC6H7F7N2S
Molecular Weight272.19 g/mol
Exact Mass272.02
IUPAC Name1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylthiourea
SMILESCNC(=S)NCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F7N2S/c1-14-3(16)15-2-4(7,8)5(9,10)6(11,12)13/h2H2,1H3,(H2,14,15,16)
InChIKeyVCBWYBOKEVUWDU-UHFFFAOYSA-N
XLogP1.91
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylthiourea?
The IUPAC name of 1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylthiourea (CID 23274434) is 1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylthiourea.
What is the SMILES notation for 1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylthiourea?
The canonical SMILES for 1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylthiourea is CNC(=S)NCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylthiourea?
The InChIKey is VCBWYBOKEVUWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F7N2S/c1-14-3(16)15-2-4(7,8)5(9,10)6(11,12)13/h2H2,1H3,(H2,14,15,16).
What are the key properties of 1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylthiourea?
1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylthiourea has a molecular weight of 272.19 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylthiourea is sourced from PubChem (CID 23274434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).