4-(2,5-dimethylpyrazole-3-carbonyl)morpholine-2-carbothioamide

C11H16N4O2S — CID 79674499

IUPAC4-(2,5-dimethylpyrazole-3-carbonyl)morpholine-2-carbothioamide
SMILESCc1cc(C(=O)N2CCOC(C(N)=S)C2)n(C)n1
InChIInChI=1S/C11H16N4O2S/c1-7-5-8(14(2)13-7)11(16)15-3-4-17-9(6-15)10(12)18/h5,9H,3-4,6H2,1-2H3,(H2,12,18)
InChIKeyXIEBPOIDLSWARE-UHFFFAOYSA-N
MW268.34 g/mol
LogP-0.14
Rot. Bonds2

About 4-(2,5-dimethylpyrazole-3-carbonyl)morpholine-2-carbothioamide

4-(2,5-dimethylpyrazole-3-carbonyl)morpholine-2-carbothioamide (PubChem CID 79674499) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrazole-3-carbonyl)morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-(2,5-dimethylpyrazole-3-carbonyl)morpholine-2-carbothioamide
PubChem CID79674499
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name4-(2,5-dimethylpyrazole-3-carbonyl)morpholine-2-carbothioamide
SMILESCc1cc(C(=O)N2CCOC(C(N)=S)C2)n(C)n1
InChIInChI=1S/C11H16N4O2S/c1-7-5-8(14(2)13-7)11(16)15-3-4-17-9(6-15)10(12)18/h5,9H,3-4,6H2,1-2H3,(H2,12,18)
InChIKeyXIEBPOIDLSWARE-UHFFFAOYSA-N
XLogP-0.14
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,5-dimethylpyrazole-3-carbonyl)morpholin-2-yl]acetic acid
CID 66421729
4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide
CID 79674045
4-(1-methylpyrazole-4-carbonyl)morpholine-2-carbothioamide
CID 79674149
4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide
CID 79675366
(3,5-dimethylpiperidin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 56725204
4-(3-methylfuran-2-carbonyl)morpholine-2-carbothioamide
CID 79674751
4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide
CID 79675097
(3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 78996840
(3-chloropiperidin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 66126511
4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide
CID 79674231
1-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110685852
(2,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66128203

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrazole-3-carbonyl)morpholine-2-carbothioamide?
The IUPAC name of 4-(2,5-dimethylpyrazole-3-carbonyl)morpholine-2-carbothioamide (CID 79674499) is 4-(2,5-dimethylpyrazole-3-carbonyl)morpholine-2-carbothioamide.
What is the SMILES notation for 4-(2,5-dimethylpyrazole-3-carbonyl)morpholine-2-carbothioamide?
The canonical SMILES for 4-(2,5-dimethylpyrazole-3-carbonyl)morpholine-2-carbothioamide is Cc1cc(C(=O)N2CCOC(C(N)=S)C2)n(C)n1.
What is the InChIKey of 4-(2,5-dimethylpyrazole-3-carbonyl)morpholine-2-carbothioamide?
The InChIKey is XIEBPOIDLSWARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-7-5-8(14(2)13-7)11(16)15-3-4-17-9(6-15)10(12)18/h5,9H,3-4,6H2,1-2H3,(H2,12,18).
What are the key properties of 4-(2,5-dimethylpyrazole-3-carbonyl)morpholine-2-carbothioamide?
4-(2,5-dimethylpyrazole-3-carbonyl)morpholine-2-carbothioamide has a molecular weight of 268.34 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrazole-3-carbonyl)morpholine-2-carbothioamide is sourced from PubChem (CID 79674499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).