1-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)thiourea

C7H12F4N2S — CID 103520306

IUPAC1-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)thiourea
SMILESCC(C)NC(=S)NCC(F)(F)C(F)F
InChIInChI=1S/C7H12F4N2S/c1-4(2)13-6(14)12-3-7(10,11)5(8)9/h4-5H,3H2,1-2H3,(H2,12,13,14)
InChIKeyARHCBJVXGFMVEY-UHFFFAOYSA-N
MW232.25 g/mol
LogP1.76
Rot. Bonds4

About 1-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)thiourea

1-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)thiourea (PubChem CID 103520306) has the molecular formula C7H12F4N2S and a molecular weight of 232.25 g/mol. Its IUPAC name is 1-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)thiourea.

Molecular Properties

Compound Name1-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)thiourea
PubChem CID103520306
Molecular FormulaC7H12F4N2S
Molecular Weight232.25 g/mol
Exact Mass232.07
IUPAC Name1-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)thiourea
SMILESCC(C)NC(=S)NCC(F)(F)C(F)F
InChIInChI=1S/C7H12F4N2S/c1-4(2)13-6(14)12-3-7(10,11)5(8)9/h4-5H,3H2,1-2H3,(H2,12,13,14)
InChIKeyARHCBJVXGFMVEY-UHFFFAOYSA-N
XLogP1.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 51.76
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-(2,2,3,3-tetrafluoropropyl)thiourea?
The IUPAC name of 1-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)thiourea (CID 103520306) is 1-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)thiourea.
What is the SMILES notation for 1-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)thiourea?
The canonical SMILES for 1-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)thiourea is CC(C)NC(=S)NCC(F)(F)C(F)F.
What is the InChIKey of 1-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)thiourea?
The InChIKey is ARHCBJVXGFMVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F4N2S/c1-4(2)13-6(14)12-3-7(10,11)5(8)9/h4-5H,3H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)thiourea?
1-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)thiourea has a molecular weight of 232.25 g/mol, XLogP of 1.76, 4 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-(2,2,3,3-tetrafluoropropyl)thiourea is sourced from PubChem (CID 103520306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).