2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine

C12H27N3S — CID 111626506

IUPAC2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCCC(C)C
InChIInChI=1S/C12H27N3S/c1-11(2)7-9-15-12(13-3)14-8-5-6-10-16-4/h11H,5-10H2,1-4H3,(H2,13,14,15)
InChIKeyRKIMHOKNADHTFG-UHFFFAOYSA-N
MW245.44 g/mol
LogP2.34
Rot. Bonds8

About 2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine

2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111626506) has the molecular formula C12H27N3S and a molecular weight of 245.44 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111626506
Molecular FormulaC12H27N3S
Molecular Weight245.44 g/mol
Exact Mass245.19
IUPAC Name2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCCC(C)C
InChIInChI=1S/C12H27N3S/c1-11(2)7-9-15-12(13-3)14-8-5-6-10-16-4/h11H,5-10H2,1-4H3,(H2,13,14,15)
InChIKeyRKIMHOKNADHTFG-UHFFFAOYSA-N
XLogP2.34
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine
CID 111792896
2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345700
2-methyl-1-(2-methylpropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111768551
2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide
CID 110978186
2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine
CID 111793759
1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628338
1-(2-methoxyethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626781
1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111767355
2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine
CID 111129165
1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626099
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628178
1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627203

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine (CID 111626506) is 2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCCC(C)C.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is RKIMHOKNADHTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3S/c1-11(2)7-9-15-12(13-3)14-8-5-6-10-16-4/h11H,5-10H2,1-4H3,(H2,13,14,15).
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine?
2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 245.44 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111626506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).