1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide

C8H20IN3O2S — CID 110920553

IUPAC1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CCS(C)(=O)=O.I
InChIInChI=1S/C8H19N3O2S.HI/c1-4-7(2)11-8(9)10-5-6-14(3,12)13;/h7H,4-6H2,1-3H3,(H3,9,10,11);1H
InChIKeyAVHOXZVJQYAYIP-UHFFFAOYSA-N
MW349.24 g/mol
LogP0.35
Rot. Bonds5

About 1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide

1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide (PubChem CID 110920553) has the molecular formula C8H20IN3O2S and a molecular weight of 349.24 g/mol. Its IUPAC name is 1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
PubChem CID110920553
Molecular FormulaC8H20IN3O2S
Molecular Weight349.24 g/mol
Exact Mass349.03
IUPAC Name1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CCS(C)(=O)=O.I
InChIInChI=1S/C8H19N3O2S.HI/c1-4-7(2)11-8(9)10-5-6-14(3,12)13;/h7H,4-6H2,1-3H3,(H3,9,10,11);1H
InChIKeyAVHOXZVJQYAYIP-UHFFFAOYSA-N
XLogP0.35
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 50.35
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide
CID 111123497
2-(3-methylsulfonylpropyl)-1-propan-2-ylguanidine
CID 62362658
3-[[amino-(butan-2-ylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110919216
2-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)guanidine
CID 64642651
1-tert-butyl-2-(2-methylsulfonylethyl)guanidine
CID 62362821
1-butan-2-yl-2-[3-(dipropylamino)propyl]guanidine;hydroiodide
CID 110935038
2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111812151
1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine
CID 110029262
1-butan-2-yl-2-(3-piperidin-1-ylbutyl)guanidine;hydroiodide
CID 110029355
1-butan-2-yl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 110920836
2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide
CID 110062304
1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111001310

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide (CID 110920553) is 1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide is CCC(C)N/C(N)=N/CCS(C)(=O)=O.I.
What is the InChIKey of 1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is AVHOXZVJQYAYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O2S.HI/c1-4-7(2)11-8(9)10-5-6-14(3,12)13;/h7H,4-6H2,1-3H3,(H3,9,10,11);1H.
What are the key properties of 1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 349.24 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110920553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).