1-propan-2-yl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiourea

C11H13F11N2S — CID 89181184

IUPAC1-propan-2-yl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiourea
SMILESCC(C)NC(=S)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F11N2S/c1-5(2)24-6(25)23-4-3-7(12,13)8(14,15)9(16,17)10(18,19)11(20,21)22/h5H,3-4H2,1-2H3,(H2,23,24,25)
InChIKeyLPFSBIGQZAOPIV-UHFFFAOYSA-N
MW414.28 g/mol
LogP4.35
Rot. Bonds7

About 1-propan-2-yl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiourea

1-propan-2-yl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiourea (PubChem CID 89181184) has the molecular formula C11H13F11N2S and a molecular weight of 414.28 g/mol. Its IUPAC name is 1-propan-2-yl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiourea.

Molecular Properties

Compound Name1-propan-2-yl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiourea
PubChem CID89181184
Molecular FormulaC11H13F11N2S
Molecular Weight414.28 g/mol
Exact Mass414.06
IUPAC Name1-propan-2-yl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiourea
SMILESCC(C)NC(=S)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F11N2S/c1-5(2)24-6(25)23-4-3-7(12,13)8(14,15)9(16,17)10(18,19)11(20,21)22/h5H,3-4H2,1-2H3,(H2,23,24,25)
InChIKeyLPFSBIGQZAOPIV-UHFFFAOYSA-N
XLogP4.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 54.35
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-propan-2-yl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiourea?
The IUPAC name of 1-propan-2-yl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiourea (CID 89181184) is 1-propan-2-yl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiourea.
What is the SMILES notation for 1-propan-2-yl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiourea?
The canonical SMILES for 1-propan-2-yl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiourea is CC(C)NC(=S)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-propan-2-yl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiourea?
The InChIKey is LPFSBIGQZAOPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F11N2S/c1-5(2)24-6(25)23-4-3-7(12,13)8(14,15)9(16,17)10(18,19)11(20,21)22/h5H,3-4H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-propan-2-yl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiourea?
1-propan-2-yl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiourea has a molecular weight of 414.28 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiourea is sourced from PubChem (CID 89181184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).