2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine

C16H34N4S — CID 111610634

IUPAC2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(/NCC(C)N1CCC(C)CC1)NCC(C)(C)SC
InChIInChI=1S/C16H34N4S/c1-13-7-9-20(10-8-13)14(2)11-18-15(17-5)19-12-16(3,4)21-6/h13-14H,7-12H2,1-6H3,(H2,17,18,19)
InChIKeyQALRZNGEXYPQCA-UHFFFAOYSA-N
MW314.54 g/mol
LogP2.41
Rot. Bonds6

About 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111610634) has the molecular formula C16H34N4S and a molecular weight of 314.54 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111610634
Molecular FormulaC16H34N4S
Molecular Weight314.54 g/mol
Exact Mass314.25
IUPAC Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(/NCC(C)N1CCC(C)CC1)NCC(C)(C)SC
InChIInChI=1S/C16H34N4S/c1-13-7-9-20(10-8-13)14(2)11-18-15(17-5)19-12-16(3,4)21-6/h13-14H,7-12H2,1-6H3,(H2,17,18,19)
InChIKeyQALRZNGEXYPQCA-UHFFFAOYSA-N
XLogP2.41
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methylpiperidin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125066
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111610448
tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883887
2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980610
2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111129072
1-(3-ethoxypropyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111224551
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111237337
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111611980
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610195
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111611979
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387258
N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110934216

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine (CID 111610634) is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine is C/N=C(/NCC(C)N1CCC(C)CC1)NCC(C)(C)SC.
What is the InChIKey of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is QALRZNGEXYPQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4S/c1-13-7-9-20(10-8-13)14(2)11-18-15(17-5)19-12-16(3,4)21-6/h13-14H,7-12H2,1-6H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine?
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 314.54 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111610634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).