2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide

C6H12F3N3O2S2 — CID 114808312

IUPAC2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide
SMILESCC(CNS(=O)(=O)NCC(F)(F)F)C(N)=S
InChIInChI=1S/C6H12F3N3O2S2/c1-4(5(10)15)2-11-16(13,14)12-3-6(7,8)9/h4,11-12H,2-3H2,1H3,(H2,10,15)
InChIKeyARLOVCQWVAJRQE-UHFFFAOYSA-N
MW279.31 g/mol
LogP-0.11
Rot. Bonds6

About 2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide

2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide (PubChem CID 114808312) has the molecular formula C6H12F3N3O2S2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide
PubChem CID114808312
Molecular FormulaC6H12F3N3O2S2
Molecular Weight279.31 g/mol
Exact Mass279.03
IUPAC Name2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide
SMILESCC(CNS(=O)(=O)NCC(F)(F)F)C(N)=S
InChIInChI=1S/C6H12F3N3O2S2/c1-4(5(10)15)2-11-16(13,14)12-3-6(7,8)9/h4,11-12H,2-3H2,1H3,(H2,10,15)
InChIKeyARLOVCQWVAJRQE-UHFFFAOYSA-N
XLogP-0.11
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
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 2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide?
The IUPAC name of 2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide (CID 114808312) is 2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide.
What is the SMILES notation for 2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide?
The canonical SMILES for 2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide is CC(CNS(=O)(=O)NCC(F)(F)F)C(N)=S.
What is the InChIKey of 2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide?
The InChIKey is ARLOVCQWVAJRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N3O2S2/c1-4(5(10)15)2-11-16(13,14)12-3-6(7,8)9/h4,11-12H,2-3H2,1H3,(H2,10,15).
What are the key properties of 2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide?
2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide has a molecular weight of 279.31 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide is sourced from PubChem (CID 114808312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).