1-methyl-1-(1-methylsulfanylpropan-2-yl)-2-propylguanidine

C9H21N3S — CID 112660678

IUPAC1-methyl-1-(1-methylsulfanylpropan-2-yl)-2-propylguanidine
SMILESCCC/N=C(\N)N(C)C(C)CSC
InChIInChI=1S/C9H21N3S/c1-5-6-11-9(10)12(3)8(2)7-13-4/h8H,5-7H2,1-4H3,(H2,10,11)
InChIKeyUNRJVGYKJSXIES-UHFFFAOYSA-N
MW203.35 g/mol
LogP1.39
Rot. Bonds5

About 1-methyl-1-(1-methylsulfanylpropan-2-yl)-2-propylguanidine

1-methyl-1-(1-methylsulfanylpropan-2-yl)-2-propylguanidine (PubChem CID 112660678) has the molecular formula C9H21N3S and a molecular weight of 203.35 g/mol. Its IUPAC name is 1-methyl-1-(1-methylsulfanylpropan-2-yl)-2-propylguanidine.

Molecular Properties

Compound Name1-methyl-1-(1-methylsulfanylpropan-2-yl)-2-propylguanidine
PubChem CID112660678
Molecular FormulaC9H21N3S
Molecular Weight203.35 g/mol
Exact Mass203.15
IUPAC Name1-methyl-1-(1-methylsulfanylpropan-2-yl)-2-propylguanidine
SMILESCCC/N=C(\N)N(C)C(C)CSC
InChIInChI=1S/C9H21N3S/c1-5-6-11-9(10)12(3)8(2)7-13-4/h8H,5-7H2,1-4H3,(H2,10,11)
InChIKeyUNRJVGYKJSXIES-UHFFFAOYSA-N
XLogP1.39
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1-methylsulfanylpropan-2-yl)-2-propylguanidine?
The IUPAC name of 1-methyl-1-(1-methylsulfanylpropan-2-yl)-2-propylguanidine (CID 112660678) is 1-methyl-1-(1-methylsulfanylpropan-2-yl)-2-propylguanidine.
What is the SMILES notation for 1-methyl-1-(1-methylsulfanylpropan-2-yl)-2-propylguanidine?
The canonical SMILES for 1-methyl-1-(1-methylsulfanylpropan-2-yl)-2-propylguanidine is CCC/N=C(\N)N(C)C(C)CSC.
What is the InChIKey of 1-methyl-1-(1-methylsulfanylpropan-2-yl)-2-propylguanidine?
The InChIKey is UNRJVGYKJSXIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3S/c1-5-6-11-9(10)12(3)8(2)7-13-4/h8H,5-7H2,1-4H3,(H2,10,11).
What are the key properties of 1-methyl-1-(1-methylsulfanylpropan-2-yl)-2-propylguanidine?
1-methyl-1-(1-methylsulfanylpropan-2-yl)-2-propylguanidine has a molecular weight of 203.35 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1-methylsulfanylpropan-2-yl)-2-propylguanidine is sourced from PubChem (CID 112660678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).