3-methyl-N-[(1S)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]butanamide

C12H16Cl3N3OS — CID 2123663

IUPAC3-methyl-N-[(1S)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]butanamide
SMILESCc1cc(S[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)ncn1
InChIInChI=1S/C12H16Cl3N3OS/c1-7(2)4-9(19)18-11(12(13,14)15)20-10-5-8(3)16-6-17-10/h5-7,11H,4H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyYVNJPTIVLHWISA-NSHDSACASA-N
MW356.71 g/mol
LogP3.74
Rot. Bonds5

About 3-methyl-N-[(1S)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]butanamide

3-methyl-N-[(1S)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]butanamide (PubChem CID 2123663) has the molecular formula C12H16Cl3N3OS and a molecular weight of 356.71 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(1S)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]butanamide
PubChem CID2123663
Molecular FormulaC12H16Cl3N3OS
Molecular Weight356.71 g/mol
Exact Mass355.01
IUPAC Name3-methyl-N-[(1S)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]butanamide
SMILESCc1cc(S[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)ncn1
InChIInChI=1S/C12H16Cl3N3OS/c1-7(2)4-9(19)18-11(12(13,14)15)20-10-5-8(3)16-6-17-10/h5-7,11H,4H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyYVNJPTIVLHWISA-NSHDSACASA-N
XLogP3.74
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]butanamide?
The IUPAC name of 3-methyl-N-[(1S)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]butanamide (CID 2123663) is 3-methyl-N-[(1S)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]butanamide.
What is the SMILES notation for 3-methyl-N-[(1S)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]butanamide?
The canonical SMILES for 3-methyl-N-[(1S)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]butanamide is Cc1cc(S[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)ncn1.
What is the InChIKey of 3-methyl-N-[(1S)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]butanamide?
The InChIKey is YVNJPTIVLHWISA-NSHDSACASA-N. The full InChI is InChI=1S/C12H16Cl3N3OS/c1-7(2)4-9(19)18-11(12(13,14)15)20-10-5-8(3)16-6-17-10/h5-7,11H,4H2,1-3H3,(H,18,19)/t11-/m0/s1.
What are the key properties of 3-methyl-N-[(1S)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]butanamide?
3-methyl-N-[(1S)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]butanamide has a molecular weight of 356.71 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1S)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]butanamide is sourced from PubChem (CID 2123663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).