2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine

C13H28N4S — CID 111628280

IUPAC2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCC1CCCN1C
InChIInChI=1S/C13H28N4S/c1-14-13(15-8-4-5-10-18-3)16-11-12-7-6-9-17(12)2/h12H,4-11H2,1-3H3,(H2,14,15,16)
InChIKeyIURCMYKLTSYWIU-UHFFFAOYSA-N
MW272.46 g/mol
LogP1.39
Rot. Bonds7

About 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine

2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111628280) has the molecular formula C13H28N4S and a molecular weight of 272.46 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111628280
Molecular FormulaC13H28N4S
Molecular Weight272.46 g/mol
Exact Mass272.20
IUPAC Name2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCC1CCCN1C
InChIInChI=1S/C13H28N4S/c1-14-13(15-8-4-5-10-18-3)16-11-12-7-6-9-17(12)2/h12H,4-11H2,1-3H3,(H2,14,15,16)
InChIKeyIURCMYKLTSYWIU-UHFFFAOYSA-N
XLogP1.39
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111160929
1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626099
2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628561
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111262972
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111280344
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111629054
2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111627922
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626721
tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885212
1-(3-cyclopentylpropyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626175
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111006759
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528160

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine (CID 111628280) is 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCC1CCCN1C.
What is the InChIKey of 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is IURCMYKLTSYWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4S/c1-14-13(15-8-4-5-10-18-3)16-11-12-7-6-9-17(12)2/h12H,4-11H2,1-3H3,(H2,14,15,16).
What are the key properties of 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine?
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 272.46 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111628280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).