2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(oxolan-2-ylmethyl)guanidine

C12H25N3OS — CID 111610740

IUPAC2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCC1CCCO1)NCC(C)(C)SC
InChIInChI=1S/C12H25N3OS/c1-12(2,17-4)9-15-11(13-3)14-8-10-6-5-7-16-10/h10H,5-9H2,1-4H3,(H2,13,14,15)
InChIKeyCJGQQMQHHBYAII-UHFFFAOYSA-N
MW259.42 g/mol
LogP1.47
Rot. Bonds5

About 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(oxolan-2-ylmethyl)guanidine

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111610740) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111610740
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCC1CCCO1)NCC(C)(C)SC
InChIInChI=1S/C12H25N3OS/c1-12(2,17-4)9-15-11(13-3)14-8-10-6-5-7-16-10/h10H,5-9H2,1-4H3,(H2,13,14,15)
InChIKeyCJGQQMQHHBYAII-UHFFFAOYSA-N
XLogP1.47
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111627922
1-(cyclobutylmethyl)-2-methyl-3-(oxan-2-ylmethyl)guanidine
CID 119151375
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609931
1-(2,2-dicyclopropylethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111500027
1-cyclobutyl-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119146298
1-cyano-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]guanidine
CID 7171863
1-cyclopentyl-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111790988
2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111136665
2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine
CID 111587833
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139625
1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138914
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-(2-methyl-2-methylsulfanylpropyl)-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(oxolan-2-ylmethyl)guanidine (CID 111610740) is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(oxolan-2-ylmethyl)guanidine is C/N=C(/NCC1CCCO1)NCC(C)(C)SC.
What is the InChIKey of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is CJGQQMQHHBYAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-12(2,17-4)9-15-11(13-3)14-8-10-6-5-7-16-10/h10H,5-9H2,1-4H3,(H2,13,14,15).
What are the key properties of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(oxolan-2-ylmethyl)guanidine?
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 259.42 g/mol, XLogP of 1.47, 5 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-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111610740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).