2-ethyl-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]thiomorpholine-4-carboximidamide

C21H31N5S — CID 109485458

IUPAC2-ethyl-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]thiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCCCc2cn(-c3ccccc3)nc2C)CCS1
InChIInChI=1S/C21H31N5S/c1-4-20-16-25(13-14-27-20)21(22-3)23-12-8-9-18-15-26(24-17(18)2)19-10-6-5-7-11-19/h5-7,10-11,15,20H,4,8-9,12-14,16H2,1-3H3,(H,22,23)
InChIKeyDVRBUINYDQPKHT-UHFFFAOYSA-N
MW385.58 g/mol
LogP3.52
Rot. Bonds6

About 2-ethyl-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]thiomorpholine-4-carboximidamide

2-ethyl-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]thiomorpholine-4-carboximidamide (PubChem CID 109485458) has the molecular formula C21H31N5S and a molecular weight of 385.58 g/mol. Its IUPAC name is 2-ethyl-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound Name2-ethyl-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]thiomorpholine-4-carboximidamide
PubChem CID109485458
Molecular FormulaC21H31N5S
Molecular Weight385.58 g/mol
Exact Mass385.23
IUPAC Name2-ethyl-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]thiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCCCc2cn(-c3ccccc3)nc2C)CCS1
InChIInChI=1S/C21H31N5S/c1-4-20-16-25(13-14-27-20)21(22-3)23-12-8-9-18-15-26(24-17(18)2)19-10-6-5-7-11-19/h5-7,10-11,15,20H,4,8-9,12-14,16H2,1-3H3,(H,22,23)
InChIKeyDVRBUINYDQPKHT-UHFFFAOYSA-N
XLogP3.52
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162834
3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746044
2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017857
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109485455
2-ethyl-N'-methyl-N-(2-phenoxyethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109485883
2-ethyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide
CID 109486754
2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484871
N-[2-(benzenesulfonyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109486236
2-ethyl-N'-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485733
2-ethyl-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109485894
2-ethyl-N-(3-fluoropropyl)-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487037
1-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 110953005

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]thiomorpholine-4-carboximidamide?
The IUPAC name of 2-ethyl-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]thiomorpholine-4-carboximidamide (CID 109485458) is 2-ethyl-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for 2-ethyl-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for 2-ethyl-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]thiomorpholine-4-carboximidamide is CCC1CN(/C(=N/C)NCCCc2cn(-c3ccccc3)nc2C)CCS1.
What is the InChIKey of 2-ethyl-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]thiomorpholine-4-carboximidamide?
The InChIKey is DVRBUINYDQPKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S/c1-4-20-16-25(13-14-27-20)21(22-3)23-12-8-9-18-15-26(24-17(18)2)19-10-6-5-7-11-19/h5-7,10-11,15,20H,4,8-9,12-14,16H2,1-3H3,(H,22,23).
What are the key properties of 2-ethyl-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]thiomorpholine-4-carboximidamide?
2-ethyl-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]thiomorpholine-4-carboximidamide has a molecular weight of 385.58 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109485458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).