1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine

C12H27N3OS — CID 111711079

IUPAC1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCC(OC)C(C)(C)C
InChIInChI=1S/C12H27N3OS/c1-12(2,3)10(16-5)9-15-11(13-4)14-7-8-17-6/h10H,7-9H2,1-6H3,(H2,13,14,15)
InChIKeyKJWOAYXQHIHEEO-UHFFFAOYSA-N
MW261.43 g/mol
LogP1.58
Rot. Bonds6

About 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine

1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111711079) has the molecular formula C12H27N3OS and a molecular weight of 261.43 g/mol. Its IUPAC name is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111711079
Molecular FormulaC12H27N3OS
Molecular Weight261.43 g/mol
Exact Mass261.19
IUPAC Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCC(OC)C(C)(C)C
InChIInChI=1S/C12H27N3OS/c1-12(2,3)10(16-5)9-15-11(13-4)14-7-8-17-6/h10H,7-9H2,1-6H3,(H2,13,14,15)
InChIKeyKJWOAYXQHIHEEO-UHFFFAOYSA-N
XLogP1.58
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 51.58
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-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111990445
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111711332
N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111709518
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine
CID 111710335
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine
CID 111834651
1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710006
1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709781
2-methyl-1-(2-methylpropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111179193
3-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111710045
methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111711118
1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111778685
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709571

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine (CID 111711079) is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine is C/N=C(\NCCSC)NCC(OC)C(C)(C)C.
What is the InChIKey of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is KJWOAYXQHIHEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3OS/c1-12(2,3)10(16-5)9-15-11(13-4)14-7-8-17-6/h10H,7-9H2,1-6H3,(H2,13,14,15).
What are the key properties of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 261.43 g/mol, XLogP of 1.58, 6 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-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111711079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).