1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide

C12H26IN3O2S — CID 111178445

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C12H25N3O2S.HI/c1-4-13-12(14-7-10(2)3)15-8-11-5-6-18(16,17)9-11;/h10-11H,4-9H2,1-3H3,(H2,13,14,15);1H
InChIKeyDPBQGDCKDRCWRS-UHFFFAOYSA-N
MW403.33 g/mol
LogP1.25
Rot. Bonds5

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide

1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111178445) has the molecular formula C12H26IN3O2S and a molecular weight of 403.33 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111178445
Molecular FormulaC12H26IN3O2S
Molecular Weight403.33 g/mol
Exact Mass403.08
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C12H25N3O2S.HI/c1-4-13-12(14-7-10(2)3)15-8-11-5-6-18(16,17)9-11;/h10-11H,4-9H2,1-3H3,(H2,13,14,15);1H
InChIKeyDPBQGDCKDRCWRS-UHFFFAOYSA-N
XLogP1.25
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 51.25
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-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714650
2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111680239
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494352
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109492066
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584595
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266178
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899428
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111894060
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 109464809
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111204110
2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111248208
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852916

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide (CID 111178445) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)C)NCC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is DPBQGDCKDRCWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S.HI/c1-4-13-12(14-7-10(2)3)15-8-11-5-6-18(16,17)9-11;/h10-11H,4-9H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 403.33 g/mol, XLogP of 1.25, 5 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-ethyl-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111178445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).