1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

C15H27N3OS — CID 111710809

IUPAC1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(C)s1)NCC(OC)C(C)(C)C
InChIInChI=1S/C15H27N3OS/c1-11-7-8-12(20-11)9-17-14(16-5)18-10-13(19-6)15(2,3)4/h7-8,13H,9-10H2,1-6H3,(H2,16,17,18)
InChIKeyPXQAAWRPKXXBMZ-UHFFFAOYSA-N
MW297.47 g/mol
LogP2.78
Rot. Bonds5

About 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111710809) has the molecular formula C15H27N3OS and a molecular weight of 297.47 g/mol. Its IUPAC name is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111710809
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(C)s1)NCC(OC)C(C)(C)C
InChIInChI=1S/C15H27N3OS/c1-11-7-8-12(20-11)9-17-14(16-5)18-10-13(19-6)15(2,3)4/h7-8,13H,9-10H2,1-6H3,(H2,16,17,18)
InChIKeyPXQAAWRPKXXBMZ-UHFFFAOYSA-N
XLogP2.78
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 52.78
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

1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111714014
1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111710367
1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110967349
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111609272
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111710401
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898538
N-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111384902
2,2-dimethyl-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111899090
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111711332
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111711246
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 109404602
1-[(4-bromophenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111875709

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111710809) is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCc1ccc(C)s1)NCC(OC)C(C)(C)C.
What is the InChIKey of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is PXQAAWRPKXXBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-11-7-8-12(20-11)9-17-14(16-5)18-10-13(19-6)15(2,3)4/h7-8,13H,9-10H2,1-6H3,(H2,16,17,18).
What are the key properties of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 297.47 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111710809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).