2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide

C16H35IN4O2S — CID 111248208

IUPAC2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C16H34N4O2S.HI/c1-6-17-16(18-8-9-20(13(2)3)14(4)5)19-11-15-7-10-23(21,22)12-15;/h13-15H,6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyAECFGKVCESYJBF-UHFFFAOYSA-N
MW474.45 g/mol
LogP1.71
Rot. Bonds8

About 2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide

2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111248208) has the molecular formula C16H35IN4O2S and a molecular weight of 474.45 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111248208
Molecular FormulaC16H35IN4O2S
Molecular Weight474.45 g/mol
Exact Mass474.15
IUPAC Name2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C16H34N4O2S.HI/c1-6-17-16(18-8-9-20(13(2)3)14(4)5)19-11-15-7-10-23(21,22)12-15;/h13-15H,6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyAECFGKVCESYJBF-UHFFFAOYSA-N
XLogP1.71
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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

2-[(1,1-dioxothiolan-3-yl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine
CID 111691280
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128616
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971492
1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111608625
1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111240150
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111204110
1-[3-(azepan-1-yl)propyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111325169
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide
CID 111390118
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134387
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277360
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine
CID 111212745
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354873

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide (CID 111248208) is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1CCS(=O)(=O)C1)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is AECFGKVCESYJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2S.HI/c1-6-17-16(18-8-9-20(13(2)3)14(4)5)19-11-15-7-10-23(21,22)12-15;/h13-15H,6-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide?
2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 474.45 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111248208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).