2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine

C14H27N5S — CID 111610974

IUPAC2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(/NCC(C)Cn1cccn1)NCC(C)(C)SC
InChIInChI=1S/C14H27N5S/c1-12(10-19-8-6-7-18-19)9-16-13(15-4)17-11-14(2,3)20-5/h6-8,12H,9-11H2,1-5H3,(H2,15,16,17)
InChIKeyQMBPLKURXVHQIF-UHFFFAOYSA-N
MW297.47 g/mol
LogP1.83
Rot. Bonds7

About 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111610974) has the molecular formula C14H27N5S and a molecular weight of 297.47 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
PubChem CID111610974
Molecular FormulaC14H27N5S
Molecular Weight297.47 g/mol
Exact Mass297.20
IUPAC Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(/NCC(C)Cn1cccn1)NCC(C)(C)SC
InChIInChI=1S/C14H27N5S/c1-12(10-19-8-6-7-18-19)9-16-13(15-4)17-11-14(2,3)20-5/h6-8,12H,9-11H2,1-5H3,(H2,15,16,17)
InChIKeyQMBPLKURXVHQIF-UHFFFAOYSA-N
XLogP1.83
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 51.83
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

2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345574
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111710569
2-methyl-1-(4-methylpentyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111943453
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610195
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111625313
1-benzyl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110954641
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 110976393
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111594530
tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886306
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420935
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420934
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952594

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine (CID 111610974) is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine is C/N=C(/NCC(C)Cn1cccn1)NCC(C)(C)SC.
What is the InChIKey of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is QMBPLKURXVHQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5S/c1-12(10-19-8-6-7-18-19)9-16-13(15-4)17-11-14(2,3)20-5/h6-8,12H,9-11H2,1-5H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 297.47 g/mol, XLogP of 1.83, 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-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111610974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).