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

C13H16N4S — CID 62780267

IUPAC3-(1-methylpyrazol-4-yl)sulfanyl-3-phenylpropanimidamide
SMILES[H]/N=C(\N)CC(Sc1cnn(C)c1)c1ccccc1
InChIInChI=1S/C13H16N4S/c1-17-9-11(8-16-17)18-12(7-13(14)15)10-5-3-2-4-6-10/h2-6,8-9,12H,7H2,1H3,(H3,14,15)
InChIKeyIMTMENMPIOBHKF-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.58
Rot. Bonds5

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

3-(1-methylpyrazol-4-yl)sulfanyl-3-phenylpropanimidamide (PubChem CID 62780267) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)sulfanyl-3-phenylpropanimidamide.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)sulfanyl-3-phenylpropanimidamide
PubChem CID62780267
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name3-(1-methylpyrazol-4-yl)sulfanyl-3-phenylpropanimidamide
SMILES[H]/N=C(\N)CC(Sc1cnn(C)c1)c1ccccc1
InChIInChI=1S/C13H16N4S/c1-17-9-11(8-16-17)18-12(7-13(14)15)10-5-3-2-4-6-10/h2-6,8-9,12H,7H2,1H3,(H3,14,15)
InChIKeyIMTMENMPIOBHKF-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
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-2-phenylpropanimidamide
CID 64535906
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-3-phenylpropanimidamide
CID 107786058
4-(1-methylpyrazol-4-yl)sulfanylbutanimidamide
CID 61385146
3-phenyl-3-pyrazin-2-ylsulfanylpropanimidamide
CID 63380854
3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide
CID 62779114
2-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 55016886
3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide
CID 62779768
3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide
CID 62779770
3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide
CID 62778782
3-[(1-methylpyrazol-4-yl)sulfanylmethyl]pyridine-2-carboximidamide
CID 62895788
3-phenylsulfanylbutanimidamide
CID 60915236
3-(4-methylpiperazin-1-yl)-3-phenylpropanimidamide
CID 55117254

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)sulfanyl-3-phenylpropanimidamide?
The IUPAC name of 3-(1-methylpyrazol-4-yl)sulfanyl-3-phenylpropanimidamide (CID 62780267) is 3-(1-methylpyrazol-4-yl)sulfanyl-3-phenylpropanimidamide.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)sulfanyl-3-phenylpropanimidamide?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)sulfanyl-3-phenylpropanimidamide is [H]/N=C(\N)CC(Sc1cnn(C)c1)c1ccccc1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)sulfanyl-3-phenylpropanimidamide?
The InChIKey is IMTMENMPIOBHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-17-9-11(8-16-17)18-12(7-13(14)15)10-5-3-2-4-6-10/h2-6,8-9,12H,7H2,1H3,(H3,14,15).
What are the key properties of 3-(1-methylpyrazol-4-yl)sulfanyl-3-phenylpropanimidamide?
3-(1-methylpyrazol-4-yl)sulfanyl-3-phenylpropanimidamide has a molecular weight of 260.37 g/mol, XLogP of 2.58, 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-3-phenylpropanimidamide is sourced from PubChem (CID 62780267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).