1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine

C19H29N5S — CID 111611838

IUPAC1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)(C)SC)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C19H29N5S/c1-5-20-18(22-15-19(2,3)25-4)21-12-11-16-13-23-24(14-16)17-9-7-6-8-10-17/h6-10,13-14H,5,11-12,15H2,1-4H3,(H2,20,21,22)
InChIKeyUEGMYQVTMXVTMI-UHFFFAOYSA-N
MW359.54 g/mol
LogP3.11
Rot. Bonds8

About 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine

1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111611838) has the molecular formula C19H29N5S and a molecular weight of 359.54 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
PubChem CID111611838
Molecular FormulaC19H29N5S
Molecular Weight359.54 g/mol
Exact Mass359.21
IUPAC Name1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)(C)SC)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C19H29N5S/c1-5-20-18(22-15-19(2,3)25-4)21-12-11-16-13-23-24(14-16)17-9-7-6-8-10-17/h6-10,13-14H,5,11-12,15H2,1-4H3,(H2,20,21,22)
InChIKeyUEGMYQVTMXVTMI-UHFFFAOYSA-N
XLogP3.11
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.11
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

1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-propylguanidine
CID 111225629
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111672731
1-ethyl-3-(2-phenylethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111134041
2-(2-ethoxyethyl)-1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111894812
1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111938837
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111953431
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111611110
1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 75406975
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111897757
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111708293
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111713300
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111394744

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine (CID 111611838) is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine is CCN/C(=N\CC(C)(C)SC)NCCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is UEGMYQVTMXVTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5S/c1-5-20-18(22-15-19(2,3)25-4)21-12-11-16-13-23-24(14-16)17-9-7-6-8-10-17/h6-10,13-14H,5,11-12,15H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 359.54 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111611838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).