[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-(2-methylsulfanylphenyl)methanone

C16H19N3OS2 — CID 124623910

IUPAC[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCSC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C16H19N3OS2/c1-18-10-12(9-17-18)14-11-22-8-7-19(14)16(20)13-5-3-4-6-15(13)21-2/h3-6,9-10,14H,7-8,11H2,1-2H3/t14-/m1/s1
InChIKeyVJYYLUJHAWVPBI-CQSZACIVSA-N
MW333.48 g/mol
LogP3.07
Rot. Bonds3

About [(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-(2-methylsulfanylphenyl)methanone

[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 124623910) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is [(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID124623910
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCSC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C16H19N3OS2/c1-18-10-12(9-17-18)14-11-22-8-7-19(14)16(20)13-5-3-4-6-15(13)21-2/h3-6,9-10,14H,7-8,11H2,1-2H3/t14-/m1/s1
InChIKeyVJYYLUJHAWVPBI-CQSZACIVSA-N
XLogP3.07
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_thiomorph_Z(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-(2-methylsulfanylphenyl)methanone (CID 124623910) is [(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)N1CCSC[C@@H]1c1cnn(C)c1.
What is the InChIKey of [(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is VJYYLUJHAWVPBI-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-18-10-12(9-17-18)14-11-22-8-7-19(14)16(20)13-5-3-4-6-15(13)21-2/h3-6,9-10,14H,7-8,11H2,1-2H3/t14-/m1/s1.
What are the key properties of [(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-(2-methylsulfanylphenyl)methanone?
[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 333.48 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 124623910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).