2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine

C15H32N4S — CID 111791593

IUPAC2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCCCSC)CC1
InChIInChI=1S/C15H32N4S/c1-4-10-19-11-7-14(8-12-19)18-15(16-2)17-9-5-6-13-20-3/h14H,4-13H2,1-3H3,(H2,16,17,18)
InChIKeyKOBHRNAJGJBXRB-UHFFFAOYSA-N
MW300.52 g/mol
LogP2.17
Rot. Bonds8

About 2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine

2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111791593) has the molecular formula C15H32N4S and a molecular weight of 300.52 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111791593
Molecular FormulaC15H32N4S
Molecular Weight300.52 g/mol
Exact Mass300.23
IUPAC Name2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCCCSC)CC1
InChIInChI=1S/C15H32N4S/c1-4-10-19-11-7-14(8-12-19)18-15(16-2)17-9-5-6-13-20-3/h14H,4-13H2,1-3H3,(H2,16,17,18)
InChIKeyKOBHRNAJGJBXRB-UHFFFAOYSA-N
XLogP2.17
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.52
LogP ≤ 52.17
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-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111771799
1-ethyl-2-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111791550
2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111018217
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018055
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018287
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019565
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626721
ethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate
CID 111018205
2-methyl-1-(3-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018452
2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017977
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780310
1-(3-anilinopropyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017764

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine (CID 111791593) is 2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/C)NCCCCSC)CC1.
What is the InChIKey of 2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is KOBHRNAJGJBXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4S/c1-4-10-19-11-7-14(8-12-19)18-15(16-2)17-9-5-6-13-20-3/h14H,4-13H2,1-3H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine?
2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 300.52 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111791593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).