3-[cyclopropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide

C8H14F3N3O2S2 — CID 114808225

IUPAC3-[cyclopropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
SMILESNC(=S)CCN(C1CC1)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C8H14F3N3O2S2/c9-8(10,11)5-13-18(15,16)14(6-1-2-6)4-3-7(12)17/h6,13H,1-5H2,(H2,12,17)
InChIKeyONCSYVRPHBLHAV-UHFFFAOYSA-N
MW305.35 g/mol
LogP0.52
Rot. Bonds7

About 3-[cyclopropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide

3-[cyclopropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide (PubChem CID 114808225) has the molecular formula C8H14F3N3O2S2 and a molecular weight of 305.35 g/mol. Its IUPAC name is 3-[cyclopropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
PubChem CID114808225
Molecular FormulaC8H14F3N3O2S2
Molecular Weight305.35 g/mol
Exact Mass305.05
IUPAC Name3-[cyclopropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide
SMILESNC(=S)CCN(C1CC1)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C8H14F3N3O2S2/c9-8(10,11)5-13-18(15,16)14(6-1-2-6)4-3-7(12)17/h6,13H,1-5H2,(H2,12,17)
InChIKeyONCSYVRPHBLHAV-UHFFFAOYSA-N
XLogP0.52
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide (CID 114808225) is 3-[cyclopropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide is NC(=S)CCN(C1CC1)S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3-[cyclopropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide?
The InChIKey is ONCSYVRPHBLHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3O2S2/c9-8(10,11)5-13-18(15,16)14(6-1-2-6)4-3-7(12)17/h6,13H,1-5H2,(H2,12,17).
What are the key properties of 3-[cyclopropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide?
3-[cyclopropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide has a molecular weight of 305.35 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanethioamide is sourced from PubChem (CID 114808225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).