2,2-dimethyl-N-(2,2,2-trichloro-1-pyrimidin-2-ylsulfanylethyl)propanamide

C11H14Cl3N3OS — CID 3090180

IUPAC2,2-dimethyl-N-(2,2,2-trichloro-1-pyrimidin-2-ylsulfanylethyl)propanamide
SMILESCC(C)(C)C(=O)NC(Sc1ncccn1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3N3OS/c1-10(2,3)7(18)17-8(11(12,13)14)19-9-15-5-4-6-16-9/h4-6,8H,1-3H3,(H,17,18)
InChIKeyPESIIBWYOIWVIY-UHFFFAOYSA-N
MW342.68 g/mol
LogP3.43
Rot. Bonds3

About 2,2-dimethyl-N-(2,2,2-trichloro-1-pyrimidin-2-ylsulfanylethyl)propanamide

2,2-dimethyl-N-(2,2,2-trichloro-1-pyrimidin-2-ylsulfanylethyl)propanamide (PubChem CID 3090180) has the molecular formula C11H14Cl3N3OS and a molecular weight of 342.68 g/mol. Its IUPAC name is 2,2-dimethyl-N-(2,2,2-trichloro-1-pyrimidin-2-ylsulfanylethyl)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(2,2,2-trichloro-1-pyrimidin-2-ylsulfanylethyl)propanamide
PubChem CID3090180
Molecular FormulaC11H14Cl3N3OS
Molecular Weight342.68 g/mol
Exact Mass340.99
IUPAC Name2,2-dimethyl-N-(2,2,2-trichloro-1-pyrimidin-2-ylsulfanylethyl)propanamide
SMILESCC(C)(C)C(=O)NC(Sc1ncccn1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3N3OS/c1-10(2,3)7(18)17-8(11(12,13)14)19-9-15-5-4-6-16-9/h4-6,8H,1-3H3,(H,17,18)
InChIKeyPESIIBWYOIWVIY-UHFFFAOYSA-N
XLogP3.43
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.68
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(2,2,2-trichloro-1-pyrimidin-2-ylsulfanylethyl)propanamide?
The IUPAC name of 2,2-dimethyl-N-(2,2,2-trichloro-1-pyrimidin-2-ylsulfanylethyl)propanamide (CID 3090180) is 2,2-dimethyl-N-(2,2,2-trichloro-1-pyrimidin-2-ylsulfanylethyl)propanamide.
What is the SMILES notation for 2,2-dimethyl-N-(2,2,2-trichloro-1-pyrimidin-2-ylsulfanylethyl)propanamide?
The canonical SMILES for 2,2-dimethyl-N-(2,2,2-trichloro-1-pyrimidin-2-ylsulfanylethyl)propanamide is CC(C)(C)C(=O)NC(Sc1ncccn1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2-dimethyl-N-(2,2,2-trichloro-1-pyrimidin-2-ylsulfanylethyl)propanamide?
The InChIKey is PESIIBWYOIWVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl3N3OS/c1-10(2,3)7(18)17-8(11(12,13)14)19-9-15-5-4-6-16-9/h4-6,8H,1-3H3,(H,17,18).
What are the key properties of 2,2-dimethyl-N-(2,2,2-trichloro-1-pyrimidin-2-ylsulfanylethyl)propanamide?
2,2-dimethyl-N-(2,2,2-trichloro-1-pyrimidin-2-ylsulfanylethyl)propanamide has a molecular weight of 342.68 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(2,2,2-trichloro-1-pyrimidin-2-ylsulfanylethyl)propanamide is sourced from PubChem (CID 3090180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).