1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine

C12H27N3S — CID 110029262

IUPAC1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine
SMILESCCC(C)N/C(N)=N/CCCCCCSC
InChIInChI=1S/C12H27N3S/c1-4-11(2)15-12(13)14-9-7-5-6-8-10-16-3/h11H,4-10H2,1-3H3,(H3,13,14,15)
InChIKeyYQJAJZSPULCZSR-UHFFFAOYSA-N
MW245.44 g/mol
LogP2.61
Rot. Bonds9

About 1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine

1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine (PubChem CID 110029262) has the molecular formula C12H27N3S and a molecular weight of 245.44 g/mol. Its IUPAC name is 1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine
PubChem CID110029262
Molecular FormulaC12H27N3S
Molecular Weight245.44 g/mol
Exact Mass245.19
IUPAC Name1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine
SMILESCCC(C)N/C(N)=N/CCCCCCSC
InChIInChI=1S/C12H27N3S/c1-4-11(2)15-12(13)14-9-7-5-6-8-10-16-3/h11H,4-10H2,1-3H3,(H3,13,14,15)
InChIKeyYQJAJZSPULCZSR-UHFFFAOYSA-N
XLogP2.61
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.44
LogP ≤ 52.61
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

1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111767978
1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111769816
1-butan-2-yl-2-(5-piperidin-1-ylpentyl)guanidine
CID 111117681
2-(6-methylsulfanylhexyl)guanidine
CID 59806974
1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032081
1-butan-2-yl-2-[3-(dipropylamino)propyl]guanidine;hydroiodide
CID 110935038
2-nonyl-1-propan-2-ylguanidine
CID 111034727
1-cyclopropyl-2-(4-methylsulfanylbutyl)guanidine
CID 111435809
2-hexyl-1-(2-methylsulfanylethyl)guanidine
CID 111030352
1-amino-2-(4-methylsulfanylbutyl)-3-propan-2-ylguanidine
CID 104888519
1-cyclopropyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111435808
1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110920553

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine?
The IUPAC name of 1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine (CID 110029262) is 1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine.
What is the SMILES notation for 1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine?
The canonical SMILES for 1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine is CCC(C)N/C(N)=N/CCCCCCSC.
What is the InChIKey of 1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine?
The InChIKey is YQJAJZSPULCZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3S/c1-4-11(2)15-12(13)14-9-7-5-6-8-10-16-3/h11H,4-10H2,1-3H3,(H3,13,14,15).
What are the key properties of 1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine?
1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine has a molecular weight of 245.44 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine is sourced from PubChem (CID 110029262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).