2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C16H23N5S — CID 111345589

IUPAC2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCSC)NCc1cccc(Cn2cccn2)c1
InChIInChI=1S/C16H23N5S/c1-17-16(18-8-10-22-2)19-12-14-5-3-6-15(11-14)13-21-9-4-7-20-21/h3-7,9,11H,8,10,12-13H2,1-2H3,(H2,17,18,19)
InChIKeyVCJMQJMTMLNINQ-UHFFFAOYSA-N
MW317.46 g/mol
LogP1.96
Rot. Bonds7

About 2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111345589) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111345589
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC Name2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCSC)NCc1cccc(Cn2cccn2)c1
InChIInChI=1S/C16H23N5S/c1-17-16(18-8-10-22-2)19-12-14-5-3-6-15(11-14)13-21-9-4-7-20-21/h3-7,9,11H,8,10,12-13H2,1-2H3,(H2,17,18,19)
InChIKeyVCJMQJMTMLNINQ-UHFFFAOYSA-N
XLogP1.96
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
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

1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111150795
1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110955028
2-methyl-1-(3-phenylpropyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111198964
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111362598
2-methyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350775
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111694107
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111411733
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111340366
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111690932
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344491
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904295
2-methyl-1-(oxolan-2-ylmethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111138215

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111345589) is 2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCCSC)NCc1cccc(Cn2cccn2)c1.
What is the InChIKey of 2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is VCJMQJMTMLNINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S/c1-17-16(18-8-10-22-2)19-12-14-5-3-6-15(11-14)13-21-9-4-7-20-21/h3-7,9,11H,8,10,12-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 317.46 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111345589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).