2-[2-(dimethylamino)-4-methylpentyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

C15H32N4O2S — CID 111142721

IUPAC2-[2-(dimethylamino)-4-methylpentyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\CC(CC(C)C)N(C)C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H32N4O2S/c1-6-16-15(18-13-7-8-22(20,21)11-13)17-10-14(19(4)5)9-12(2)3/h12-14H,6-11H2,1-5H3,(H2,16,17,18)
InChIKeyPUKOBXKEOIPUDF-UHFFFAOYSA-N
MW332.51 g/mol
LogP0.70
Rot. Bonds7

About 2-[2-(dimethylamino)-4-methylpentyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

2-[2-(dimethylamino)-4-methylpentyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (PubChem CID 111142721) has the molecular formula C15H32N4O2S and a molecular weight of 332.51 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-4-methylpentyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(dimethylamino)-4-methylpentyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
PubChem CID111142721
Molecular FormulaC15H32N4O2S
Molecular Weight332.51 g/mol
Exact Mass332.22
IUPAC Name2-[2-(dimethylamino)-4-methylpentyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\CC(CC(C)C)N(C)C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H32N4O2S/c1-6-16-15(18-13-7-8-22(20,21)11-13)17-10-14(19(4)5)9-12(2)3/h12-14H,6-11H2,1-5H3,(H2,16,17,18)
InChIKeyPUKOBXKEOIPUDF-UHFFFAOYSA-N
XLogP0.70
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 50.70
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'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
CID 111143342
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317613
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111141947
ethyl 4-[[N'-[2-(dimethylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328471
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111143037
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 111140445
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenoxy)propyl]guanidine
CID 111787951
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111140776
2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111510743
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111772425
2-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143376

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-4-methylpentyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The IUPAC name of 2-[2-(dimethylamino)-4-methylpentyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (CID 111142721) is 2-[2-(dimethylamino)-4-methylpentyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.
What is the SMILES notation for 2-[2-(dimethylamino)-4-methylpentyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The canonical SMILES for 2-[2-(dimethylamino)-4-methylpentyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is CCN/C(=N\CC(CC(C)C)N(C)C)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-(dimethylamino)-4-methylpentyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The InChIKey is PUKOBXKEOIPUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2S/c1-6-16-15(18-13-7-8-22(20,21)11-13)17-10-14(19(4)5)9-12(2)3/h12-14H,6-11H2,1-5H3,(H2,16,17,18).
What are the key properties of 2-[2-(dimethylamino)-4-methylpentyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
2-[2-(dimethylamino)-4-methylpentyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine has a molecular weight of 332.51 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-4-methylpentyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is sourced from PubChem (CID 111142721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).