2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine

C12H25N3OS — CID 111627922

IUPAC2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(\NCCCCSC)NCC1CCCO1
InChIInChI=1S/C12H25N3OS/c1-13-12(14-7-3-4-9-17-2)15-10-11-6-5-8-16-11/h11H,3-10H2,1-2H3,(H2,13,14,15)
InChIKeyDQDGDDKLHIJMGG-UHFFFAOYSA-N
MW259.42 g/mol
LogP1.47
Rot. Bonds7

About 2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine

2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111627922) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111627922
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC Name2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(\NCCCCSC)NCC1CCCO1
InChIInChI=1S/C12H25N3OS/c1-13-12(14-7-3-4-9-17-2)15-10-11-6-5-8-16-11/h11H,3-10H2,1-2H3,(H2,13,14,15)
InChIKeyDQDGDDKLHIJMGG-UHFFFAOYSA-N
XLogP1.47
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 51.47
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-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111787332
1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626099
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139398
2-methyl-1-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111138833
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111610740
2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136648
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139523
2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111136665
2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine
CID 111587833
1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138914
2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111137582
N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111138286

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine (CID 111627922) is 2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine is C/N=C(\NCCCCSC)NCC1CCCO1.
What is the InChIKey of 2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is DQDGDDKLHIJMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-13-12(14-7-3-4-9-17-2)15-10-11-6-5-8-16-11/h11H,3-10H2,1-2H3,(H2,13,14,15).
What are the key properties of 2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine?
2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 259.42 g/mol, XLogP of 1.47, 7 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-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111627922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).