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

C15H32N4S — CID 111784975

IUPAC1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
SMILESC/N=C(\NCCCSC)NCCCN1CCCCCC1
InChIInChI=1S/C15H32N4S/c1-16-15(18-10-8-14-20-2)17-9-7-13-19-11-5-3-4-6-12-19/h3-14H2,1-2H3,(H2,16,17,18)
InChIKeyDHQYTKZCFHZGAA-UHFFFAOYSA-N
MW300.52 g/mol
LogP2.17
Rot. Bonds8

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

1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine (PubChem CID 111784975) has the molecular formula C15H32N4S and a molecular weight of 300.52 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
PubChem CID111784975
Molecular FormulaC15H32N4S
Molecular Weight300.52 g/mol
Exact Mass300.23
IUPAC Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
SMILESC/N=C(\NCCCSC)NCCCN1CCCCCC1
InChIInChI=1S/C15H32N4S/c1-16-15(18-10-8-14-20-2)17-9-7-13-19-11-5-3-4-6-12-19/h3-14H2,1-2H3,(H2,16,17,18)
InChIKeyDHQYTKZCFHZGAA-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

2-methyl-1-(3-methylsulfanylpropyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111787582
2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111343695
2-methyl-1-pentyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111129806
2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628561
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628987
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylpropyl)guanidine
CID 111786167
1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111324730
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626721
2-methyl-1-(3-methylsulfanylpropyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111786877
2-methyl-1-(5-methylhexyl)-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111579931
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111325290
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine
CID 111628632

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine (CID 111784975) is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine is C/N=C(\NCCCSC)NCCCN1CCCCCC1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine?
The InChIKey is DHQYTKZCFHZGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4S/c1-16-15(18-10-8-14-20-2)17-9-7-13-19-11-5-3-4-6-12-19/h3-14H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine?
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)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 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111784975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).