1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide

C18H31IN4O2S — CID 111390198

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
SMILESCCN(CCCN/C(=N/C)NCC1CCS(=O)(=O)C1)c1ccccc1.I
InChIInChI=1S/C18H30N4O2S.HI/c1-3-22(17-8-5-4-6-9-17)12-7-11-20-18(19-2)21-14-16-10-13-25(23,24)15-16;/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyOSVVJHXOVKUDHK-UHFFFAOYSA-N
MW494.44 g/mol
LogP2.12
Rot. Bonds8

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

1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111390198) has the molecular formula C18H31IN4O2S and a molecular weight of 494.44 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
PubChem CID111390198
Molecular FormulaC18H31IN4O2S
Molecular Weight494.44 g/mol
Exact Mass494.12
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
SMILESCCN(CCCN/C(=N/C)NCC1CCS(=O)(=O)C1)c1ccccc1.I
InChIInChI=1S/C18H30N4O2S.HI/c1-3-22(17-8-5-4-6-9-17)12-7-11-20-18(19-2)21-14-16-10-13-25(23,24)15-16;/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyOSVVJHXOVKUDHK-UHFFFAOYSA-N
XLogP2.12
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide
CID 111390118
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111768034
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161046
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine
CID 111233857
1-[3-(N-ethylanilino)propyl]-2,3-dimethylguanidine;hydroiodide
CID 110919333
N-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111390290
1-[3-[benzyl(methyl)amino]butyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
CID 111719326
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362252
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111390136
1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111390073
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111390055

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide (CID 111390198) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide is CCN(CCCN/C(=N/C)NCC1CCS(=O)(=O)C1)c1ccccc1.I.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is OSVVJHXOVKUDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S.HI/c1-3-22(17-8-5-4-6-9-17)12-7-11-20-18(19-2)21-14-16-10-13-25(23,24)15-16;/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 494.44 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111390198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).