1-(2,2-dimethylpropyl)-3-(2,2,3,3,3-pentafluoropropyl)thiourea

C9H15F5N2S — CID 89181291

IUPAC1-(2,2-dimethylpropyl)-3-(2,2,3,3,3-pentafluoropropyl)thiourea
SMILESCC(C)(C)CNC(=S)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H15F5N2S/c1-7(2,3)4-15-6(17)16-5-8(10,11)9(12,13)14/h4-5H2,1-3H3,(H2,15,16,17)
InChIKeyLOYJJCSHYLSPNB-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.69
Rot. Bonds3

About 1-(2,2-dimethylpropyl)-3-(2,2,3,3,3-pentafluoropropyl)thiourea

1-(2,2-dimethylpropyl)-3-(2,2,3,3,3-pentafluoropropyl)thiourea (PubChem CID 89181291) has the molecular formula C9H15F5N2S and a molecular weight of 278.29 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-(2,2,3,3,3-pentafluoropropyl)thiourea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-(2,2,3,3,3-pentafluoropropyl)thiourea
PubChem CID89181291
Molecular FormulaC9H15F5N2S
Molecular Weight278.29 g/mol
Exact Mass278.09
IUPAC Name1-(2,2-dimethylpropyl)-3-(2,2,3,3,3-pentafluoropropyl)thiourea
SMILESCC(C)(C)CNC(=S)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H15F5N2S/c1-7(2,3)4-15-6(17)16-5-8(10,11)9(12,13)14/h4-5H2,1-3H3,(H2,15,16,17)
InChIKeyLOYJJCSHYLSPNB-UHFFFAOYSA-N
XLogP2.69
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.69
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-dimethylpropyl)-3-(2,2,3,3,3-pentafluoropropyl)thiourea?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-(2,2,3,3,3-pentafluoropropyl)thiourea (CID 89181291) is 1-(2,2-dimethylpropyl)-3-(2,2,3,3,3-pentafluoropropyl)thiourea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-(2,2,3,3,3-pentafluoropropyl)thiourea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-(2,2,3,3,3-pentafluoropropyl)thiourea is CC(C)(C)CNC(=S)NCC(F)(F)C(F)(F)F.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-(2,2,3,3,3-pentafluoropropyl)thiourea?
The InChIKey is LOYJJCSHYLSPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F5N2S/c1-7(2,3)4-15-6(17)16-5-8(10,11)9(12,13)14/h4-5H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(2,2-dimethylpropyl)-3-(2,2,3,3,3-pentafluoropropyl)thiourea?
1-(2,2-dimethylpropyl)-3-(2,2,3,3,3-pentafluoropropyl)thiourea has a molecular weight of 278.29 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-(2,2,3,3,3-pentafluoropropyl)thiourea is sourced from PubChem (CID 89181291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).