1-[5-(diethylamino)pentan-2-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide

C16H35IN4O2S — CID 111000160

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H34N4O2S.HI/c1-5-20(6-2)10-7-8-14(3)19-16(17-4)18-12-15-9-11-23(21,22)13-15;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyGNPQVWVKZSMKRL-UHFFFAOYSA-N
MW474.45 g/mol
LogP1.71
Rot. Bonds9

About 1-[5-(diethylamino)pentan-2-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111000160) has the molecular formula C16H35IN4O2S and a molecular weight of 474.45 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111000160
Molecular FormulaC16H35IN4O2S
Molecular Weight474.45 g/mol
Exact Mass474.15
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H34N4O2S.HI/c1-5-20(6-2)10-7-8-14(3)19-16(17-4)18-12-15-9-11-23(21,22)13-15;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyGNPQVWVKZSMKRL-UHFFFAOYSA-N
XLogP1.71
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110998545
1-[5-(diethylamino)pentan-2-yl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110999288
1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110999736
1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine
CID 110999737
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111000213
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111834020
1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161046
1-[5-(diethylamino)pentan-2-yl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 110998322
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110998580
1-[3-[cyclohexyl(methyl)amino]propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 110998060
1-[2-(tert-butylamino)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 111759751
tert-butyl 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]acetate
CID 111779763

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111000160) is 1-[5-(diethylamino)pentan-2-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is GNPQVWVKZSMKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2S.HI/c1-5-20(6-2)10-7-8-14(3)19-16(17-4)18-12-15-9-11-23(21,22)13-15;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 474.45 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111000160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).