3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide

C13H16N4S — CID 64535906

IUPAC3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(CSc1cnn(C)c1)c1ccccc1
InChIInChI=1S/C13H16N4S/c1-17-8-11(7-16-17)18-9-12(13(14)15)10-5-3-2-4-6-10/h2-8,12H,9H2,1H3,(H3,14,15)
InChIKeyOXQLGLCGEHFEHU-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.23
Rot. Bonds5

About 3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide

3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide (PubChem CID 64535906) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide
PubChem CID64535906
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(CSc1cnn(C)c1)c1ccccc1
InChIInChI=1S/C13H16N4S/c1-17-8-11(7-16-17)18-9-12(13(14)15)10-5-3-2-4-6-10/h2-8,12H,9H2,1H3,(H3,14,15)
InChIKeyOXQLGLCGEHFEHU-UHFFFAOYSA-N
XLogP2.23
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-methylpyrazol-4-yl)sulfanyl-3-phenylpropanimidamide
CID 62780267
3-tert-butylsulfanyl-2-phenylpropanimidamide
CID 64536103
3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide
CID 107770788
3-(2-methylfuran-3-yl)sulfanyl-2-phenylpropanimidamide
CID 107780467
4-(1-methylpyrazol-4-yl)sulfanylbutanimidamide
CID 61385146
3-(4-methylpiperazin-1-yl)-2-phenylpropanimidamide
CID 64536264
3-(4-iodopyrazol-1-yl)-2-phenylpropanimidamide
CID 64538321
2-(3-amino-3-imino-2-phenylpropyl)sulfanyl-N-methylacetamide
CID 114231759
3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 82778475
3-(2-methoxyethylsulfanyl)-2-phenylpropanimidamide
CID 64537302
3-[(1-methylpyrazol-4-yl)sulfanylmethyl]pyridine-2-carboximidamide
CID 62895788
3-(cyclopentylmethylsulfanyl)-2-phenylpropanimidamide
CID 64535909

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide?
The IUPAC name of 3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide (CID 64535906) is 3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide is [H]/N=C(\N)C(CSc1cnn(C)c1)c1ccccc1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide?
The InChIKey is OXQLGLCGEHFEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-17-8-11(7-16-17)18-9-12(13(14)15)10-5-3-2-4-6-10/h2-8,12H,9H2,1H3,(H3,14,15).
What are the key properties of 3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide?
3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide has a molecular weight of 260.37 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide is sourced from PubChem (CID 64535906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).