2-[(2-carbamothioyl-3,3,3-trifluoropropyl)-ethylamino]-N-propan-2-ylacetamide

C11H20F3N3OS — CID 103368624

IUPAC2-[(2-carbamothioyl-3,3,3-trifluoropropyl)-ethylamino]-N-propan-2-ylacetamide
SMILESCCN(CC(=O)NC(C)C)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C11H20F3N3OS/c1-4-17(6-9(18)16-7(2)3)5-8(10(15)19)11(12,13)14/h7-8H,4-6H2,1-3H3,(H2,15,19)(H,16,18)
InChIKeyLUHWLUVNSNUZRH-UHFFFAOYSA-N
MW299.36 g/mol
LogP1.30
Rot. Bonds7

About 2-[(2-carbamothioyl-3,3,3-trifluoropropyl)-ethylamino]-N-propan-2-ylacetamide

2-[(2-carbamothioyl-3,3,3-trifluoropropyl)-ethylamino]-N-propan-2-ylacetamide (PubChem CID 103368624) has the molecular formula C11H20F3N3OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[(2-carbamothioyl-3,3,3-trifluoropropyl)-ethylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(2-carbamothioyl-3,3,3-trifluoropropyl)-ethylamino]-N-propan-2-ylacetamide
PubChem CID103368624
Molecular FormulaC11H20F3N3OS
Molecular Weight299.36 g/mol
Exact Mass299.13
IUPAC Name2-[(2-carbamothioyl-3,3,3-trifluoropropyl)-ethylamino]-N-propan-2-ylacetamide
SMILESCCN(CC(=O)NC(C)C)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C11H20F3N3OS/c1-4-17(6-9(18)16-7(2)3)5-8(10(15)19)11(12,13)14/h7-8H,4-6H2,1-3H3,(H2,15,19)(H,16,18)
InChIKeyLUHWLUVNSNUZRH-UHFFFAOYSA-N
XLogP1.30
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 51.30
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 2-[(2-carbamothioyl-3,3,3-trifluoropropyl)-ethylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(2-carbamothioyl-3,3,3-trifluoropropyl)-ethylamino]-N-propan-2-ylacetamide (CID 103368624) is 2-[(2-carbamothioyl-3,3,3-trifluoropropyl)-ethylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(2-carbamothioyl-3,3,3-trifluoropropyl)-ethylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(2-carbamothioyl-3,3,3-trifluoropropyl)-ethylamino]-N-propan-2-ylacetamide is CCN(CC(=O)NC(C)C)CC(C(N)=S)C(F)(F)F.
What is the InChIKey of 2-[(2-carbamothioyl-3,3,3-trifluoropropyl)-ethylamino]-N-propan-2-ylacetamide?
The InChIKey is LUHWLUVNSNUZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3OS/c1-4-17(6-9(18)16-7(2)3)5-8(10(15)19)11(12,13)14/h7-8H,4-6H2,1-3H3,(H2,15,19)(H,16,18).
What are the key properties of 2-[(2-carbamothioyl-3,3,3-trifluoropropyl)-ethylamino]-N-propan-2-ylacetamide?
2-[(2-carbamothioyl-3,3,3-trifluoropropyl)-ethylamino]-N-propan-2-ylacetamide has a molecular weight of 299.36 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carbamothioyl-3,3,3-trifluoropropyl)-ethylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 103368624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).