1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide

C13H29IN4O2S — CID 111141756

IUPAC1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
SMILESCCN(CC)C(C)CN/C(=N\C)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C13H28N4O2S.HI/c1-5-17(6-2)11(3)9-15-13(14-4)16-12-7-8-20(18,19)10-12;/h11-12H,5-10H2,1-4H3,(H2,14,15,16);1H
InChIKeyYWADNVGUEVTOPC-UHFFFAOYSA-N
MW432.37 g/mol
LogP0.69
Rot. Bonds6

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

1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (PubChem CID 111141756) has the molecular formula C13H29IN4O2S and a molecular weight of 432.37 g/mol. Its IUPAC name is 1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
PubChem CID111141756
Molecular FormulaC13H29IN4O2S
Molecular Weight432.37 g/mol
Exact Mass432.11
IUPAC Name1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
SMILESCCN(CC)C(C)CN/C(=N\C)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C13H28N4O2S.HI/c1-5-17(6-2)11(3)9-15-13(14-4)16-12-7-8-20(18,19)10-12;/h11-12H,5-10H2,1-4H3,(H2,14,15,16);1H
InChIKeyYWADNVGUEVTOPC-UHFFFAOYSA-N
XLogP0.69
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 50.69
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

1-[2-(diethylamino)-2-phenylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111142121
1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide
CID 111142164
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide
CID 111142356
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
CID 111141563
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111141754
1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111141938
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111141602
1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111141580
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111510683
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111792358
1-(3-cyclopentylpropyl)-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141908
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111142103

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (CID 111141756) is 1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is CCN(CC)C(C)CN/C(=N\C)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The InChIKey is YWADNVGUEVTOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2S.HI/c1-5-17(6-2)11(3)9-15-13(14-4)16-12-7-8-20(18,19)10-12;/h11-12H,5-10H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide has a molecular weight of 432.37 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111141756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).