2,2-dimethyl-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]propanamide

C12H16Cl3N3OS — CID 3369224

IUPAC2,2-dimethyl-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]propanamide
SMILESCc1cc(SC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)ncn1
InChIInChI=1S/C12H16Cl3N3OS/c1-7-5-8(17-6-16-7)20-10(12(13,14)15)18-9(19)11(2,3)4/h5-6,10H,1-4H3,(H,18,19)
InChIKeyKFCGZEDPBYFMMD-UHFFFAOYSA-N
MW356.71 g/mol
LogP3.74
Rot. Bonds3

About 2,2-dimethyl-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]propanamide

2,2-dimethyl-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]propanamide (PubChem CID 3369224) has the molecular formula C12H16Cl3N3OS and a molecular weight of 356.71 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]propanamide
PubChem CID3369224
Molecular FormulaC12H16Cl3N3OS
Molecular Weight356.71 g/mol
Exact Mass355.01
IUPAC Name2,2-dimethyl-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]propanamide
SMILESCc1cc(SC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)ncn1
InChIInChI=1S/C12H16Cl3N3OS/c1-7-5-8(17-6-16-7)20-10(12(13,14)15)18-9(19)11(2,3)4/h5-6,10H,1-4H3,(H,18,19)
InChIKeyKFCGZEDPBYFMMD-UHFFFAOYSA-N
XLogP3.74
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.71
LogP ≤ 53.74
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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Related Compounds

2,2-dimethyl-N-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)propanamide
CID 3090179
Pyrimidin-2-amine, 15
CID 44220304
N-{2,2,2-Trichloro-1-[(6-methylpyrimidin-4-YL)sulfanyl]ethyl}formamide
CID 5103776
2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 17460023
(2S)-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 25975450
(2R)-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 25975451
2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-propan-2-ylacetamide
CID 114234008
3-methyl-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]butanamide
CID 3910270
Ethyl {2,2,2-trichloro-1-[(6-methylpyrimidin-4-yl)sulfanyl]ethyl}carbamate
CID 5014488
2-methyl-N-{2,2,2-trichloro-1-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]ethyl}propanamide
CID 5040742
2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide
CID 839934
2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide
CID 839935

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]propanamide (CID 3369224) is 2,2-dimethyl-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]propanamide is Cc1cc(SC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)ncn1.
What is the InChIKey of 2,2-dimethyl-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]propanamide?
The InChIKey is KFCGZEDPBYFMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3N3OS/c1-7-5-8(17-6-16-7)20-10(12(13,14)15)18-9(19)11(2,3)4/h5-6,10H,1-4H3,(H,18,19).
What are the key properties of 2,2-dimethyl-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]propanamide?
2,2-dimethyl-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]propanamide has a molecular weight of 356.71 g/mol, XLogP of 3.74, 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-(6-methylpyrimidin-4-yl)sulfanylethyl]propanamide is sourced from PubChem (CID 3369224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).