(3,3,3-trifluoro-2-methylpropyl) N-carbamoylpropanimidothioate

C8H13F3N2OS — CID 162597667

IUPAC(3,3,3-trifluoro-2-methylpropyl) N-carbamoylpropanimidothioate
SMILESCCC(=NC(N)=O)SCC(C)C(F)(F)F
InChIInChI=1S/C8H13F3N2OS/c1-3-6(13-7(12)14)15-4-5(2)8(9,10)11/h5H,3-4H2,1-2H3,(H2,12,14)
InChIKeySDWCBTGDIWYAKG-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.81
Rot. Bonds3

About (3,3,3-trifluoro-2-methylpropyl) N-carbamoylpropanimidothioate

(3,3,3-trifluoro-2-methylpropyl) N-carbamoylpropanimidothioate (PubChem CID 162597667) has the molecular formula C8H13F3N2OS and a molecular weight of 242.27 g/mol. Its IUPAC name is (3,3,3-trifluoro-2-methylpropyl) N-carbamoylpropanimidothioate.

Molecular Properties

Compound Name(3,3,3-trifluoro-2-methylpropyl) N-carbamoylpropanimidothioate
PubChem CID162597667
Molecular FormulaC8H13F3N2OS
Molecular Weight242.27 g/mol
Exact Mass242.07
IUPAC Name(3,3,3-trifluoro-2-methylpropyl) N-carbamoylpropanimidothioate
SMILESCCC(=NC(N)=O)SCC(C)C(F)(F)F
InChIInChI=1S/C8H13F3N2OS/c1-3-6(13-7(12)14)15-4-5(2)8(9,10)11/h5H,3-4H2,1-2H3,(H2,12,14)
InChIKeySDWCBTGDIWYAKG-UHFFFAOYSA-N
XLogP2.81
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3,3-trifluoro-2-methylpropyl) N-carbamoylpropanimidothioate?
The IUPAC name of (3,3,3-trifluoro-2-methylpropyl) N-carbamoylpropanimidothioate (CID 162597667) is (3,3,3-trifluoro-2-methylpropyl) N-carbamoylpropanimidothioate.
What is the SMILES notation for (3,3,3-trifluoro-2-methylpropyl) N-carbamoylpropanimidothioate?
The canonical SMILES for (3,3,3-trifluoro-2-methylpropyl) N-carbamoylpropanimidothioate is CCC(=NC(N)=O)SCC(C)C(F)(F)F.
What is the InChIKey of (3,3,3-trifluoro-2-methylpropyl) N-carbamoylpropanimidothioate?
The InChIKey is SDWCBTGDIWYAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2OS/c1-3-6(13-7(12)14)15-4-5(2)8(9,10)11/h5H,3-4H2,1-2H3,(H2,12,14).
What are the key properties of (3,3,3-trifluoro-2-methylpropyl) N-carbamoylpropanimidothioate?
(3,3,3-trifluoro-2-methylpropyl) N-carbamoylpropanimidothioate has a molecular weight of 242.27 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,3-trifluoro-2-methylpropyl) N-carbamoylpropanimidothioate is sourced from PubChem (CID 162597667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).