1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine

C15H24N4O2S — CID 109401195

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccncc1C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H24N4O2S/c1-3-17-15(19-14-6-9-22(20,21)11-14)18-8-5-13-4-7-16-10-12(13)2/h4,7,10,14H,3,5-6,8-9,11H2,1-2H3,(H2,17,18,19)
InChIKeyQSOXYXWRCPFHLZ-UHFFFAOYSA-N
MW324.45 g/mol
LogP0.67
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine (PubChem CID 109401195) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
PubChem CID109401195
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccncc1C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H24N4O2S/c1-3-17-15(19-14-6-9-22(20,21)11-14)18-8-5-13-4-7-16-10-12(13)2/h4,7,10,14H,3,5-6,8-9,11H2,1-2H3,(H2,17,18,19)
InChIKeyQSOXYXWRCPFHLZ-UHFFFAOYSA-N
XLogP0.67
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.67
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-cyclopropylpiperidin-4-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404855
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine
CID 111792356
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109404912
methyl 4-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 109405366
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109405461
1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405358
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
CID 111140611
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405460
2-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111827735
2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111780940
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 109405301
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111142134

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine (CID 109401195) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine is CCN/C(=N\CCc1ccncc1C)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The InChIKey is QSOXYXWRCPFHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-3-17-15(19-14-6-9-22(20,21)11-14)18-8-5-13-4-7-16-10-12(13)2/h4,7,10,14H,3,5-6,8-9,11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine has a molecular weight of 324.45 g/mol, XLogP of 0.67, 5 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-[2-(3-methyl-4-pyridinyl)ethyl]guanidine is sourced from PubChem (CID 109401195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).