N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]benzamide

C15H14Cl3N3OS — CID 2843608

IUPACN-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]benzamide
SMILESCc1cc(C)nc(SC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)n1
InChIInChI=1S/C15H14Cl3N3OS/c1-9-8-10(2)20-14(19-9)23-13(15(16,17)18)21-12(22)11-6-4-3-5-7-11/h3-8,13H,1-2H3,(H,21,22)
InChIKeyQTMOMFJPUFYSOU-UHFFFAOYSA-N
MW390.72 g/mol
LogP4.31
Rot. Bonds4

About N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]benzamide

N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]benzamide (PubChem CID 2843608) has the molecular formula C15H14Cl3N3OS and a molecular weight of 390.72 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]benzamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]benzamide
PubChem CID2843608
Molecular FormulaC15H14Cl3N3OS
Molecular Weight390.72 g/mol
Exact Mass388.99
IUPAC NameN-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]benzamide
SMILESCc1cc(C)nc(SC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)n1
InChIInChI=1S/C15H14Cl3N3OS/c1-9-8-10(2)20-14(19-9)23-13(15(16,17)18)21-12(22)11-6-4-3-5-7-11/h3-8,13H,1-2H3,(H,21,22)
InChIKeyQTMOMFJPUFYSOU-UHFFFAOYSA-N
XLogP4.31
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.72
LogP ≤ 54.31
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 N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]benzamide?
The IUPAC name of N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]benzamide (CID 2843608) is N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]benzamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]benzamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]benzamide is Cc1cc(C)nc(SC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)n1.
What is the InChIKey of N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]benzamide?
The InChIKey is QTMOMFJPUFYSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3N3OS/c1-9-8-10(2)20-14(19-9)23-13(15(16,17)18)21-12(22)11-6-4-3-5-7-11/h3-8,13H,1-2H3,(H,21,22).
What are the key properties of N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]benzamide?
N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]benzamide has a molecular weight of 390.72 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]benzamide is sourced from PubChem (CID 2843608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).