1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine

C17H34N4O2S — CID 111142673

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCN1CCCCC1C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H34N4O2S/c1-3-18-17(20-16-9-13-24(22,23)14-16)19-10-5-7-12-21-11-6-4-8-15(21)2/h15-16H,3-14H2,1-2H3,(H2,18,19,20)
InChIKeyQECNDYBDHRJIQY-UHFFFAOYSA-N
MW358.55 g/mol
LogP1.38
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine (PubChem CID 111142673) has the molecular formula C17H34N4O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine
PubChem CID111142673
Molecular FormulaC17H34N4O2S
Molecular Weight358.55 g/mol
Exact Mass358.24
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCN1CCCCC1C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H34N4O2S/c1-3-18-17(20-16-9-13-24(22,23)14-16)19-10-5-7-12-21-11-6-4-8-15(21)2/h15-16H,3-14H2,1-2H3,(H2,18,19,20)
InChIKeyQECNDYBDHRJIQY-UHFFFAOYSA-N
XLogP1.38
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 51.38
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'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111140751
2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792455
methyl 5-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111143203
2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143011
2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141168
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111141576
2-(4,4-dimethylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111772379
N-cyclopropyl-4-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]butanamide
CID 111370291
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
1-ethyl-3-(2-methoxyethyl)-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 110940002
ethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate
CID 111143404
N-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111370438

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine (CID 111142673) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine is CCN/C(=N\CCCCN1CCCCC1C)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The InChIKey is QECNDYBDHRJIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2S/c1-3-18-17(20-16-9-13-24(22,23)14-16)19-10-5-7-12-21-11-6-4-8-15(21)2/h15-16H,3-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine has a molecular weight of 358.55 g/mol, XLogP of 1.38, 7 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)-3-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine is sourced from PubChem (CID 111142673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).