1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide

C13H28IN3O2S — CID 111161046

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C13H27N3O2S.HI/c1-3-4-5-6-8-15-13(14-2)16-10-12-7-9-19(17,18)11-12;/h12H,3-11H2,1-2H3,(H2,14,15,16);1H
InChIKeyKEBHEJUPXGHSSG-UHFFFAOYSA-N
MW417.36 g/mol
LogP1.78
Rot. Bonds7

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide

1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide (PubChem CID 111161046) has the molecular formula C13H28IN3O2S and a molecular weight of 417.36 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
PubChem CID111161046
Molecular FormulaC13H28IN3O2S
Molecular Weight417.36 g/mol
Exact Mass417.09
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C13H27N3O2S.HI/c1-3-4-5-6-8-15-13(14-2)16-10-12-7-9-19(17,18)11-12;/h12H,3-11H2,1-2H3,(H2,14,15,16);1H
InChIKeyKEBHEJUPXGHSSG-UHFFFAOYSA-N
XLogP1.78
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 51.78
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111946966
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
CID 111141563
N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine
CID 61058510
N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111161956
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128616
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine
CID 111386207
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111390198
1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111045914
dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
CID 94854222
1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111162003
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pentylguanidine;hydroiodide
CID 111130277

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide (CID 111161046) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide is CCCCCCN/C(=N\C)NCC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide?
The InChIKey is KEBHEJUPXGHSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S.HI/c1-3-4-5-6-8-15-13(14-2)16-10-12-7-9-19(17,18)11-12;/h12H,3-11H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide has a molecular weight of 417.36 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111161046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).