2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C13H28N4S — CID 111319262

IUPAC2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCCSC)NC1CCN(C(C)C)CC1
InChIInChI=1S/C13H28N4S/c1-11(2)17-8-5-12(6-9-17)16-13(14-3)15-7-10-18-4/h11-12H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyXCXFJUUCBZEING-UHFFFAOYSA-N
MW272.46 g/mol
LogP1.39
Rot. Bonds5

About 2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine

2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111319262) has the molecular formula C13H28N4S and a molecular weight of 272.46 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111319262
Molecular FormulaC13H28N4S
Molecular Weight272.46 g/mol
Exact Mass272.20
IUPAC Name2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCCSC)NC1CCN(C(C)C)CC1
InChIInChI=1S/C13H28N4S/c1-11(2)17-8-5-12(6-9-17)16-13(14-3)15-7-10-18-4/h11-12H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyXCXFJUUCBZEING-UHFFFAOYSA-N
XLogP1.39
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317344
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343
1-cyclohexyl-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110958480
1-ethyl-2-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319264
1-(2-butoxyethyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317622
1-(3-ethoxypropyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317829
1-(5-methoxypentyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316831
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316600
3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111316687
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319009
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316397
2-methyl-1-(4-morpholin-4-ylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318144

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111319262) is 2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine is C/N=C(\NCCSC)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is XCXFJUUCBZEING-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4S/c1-11(2)17-8-5-12(6-9-17)16-13(14-3)15-7-10-18-4/h11-12H,5-10H2,1-4H3,(H2,14,15,16).
What are the key properties of 2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 272.46 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111319262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).