2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine

C19H28N4O2S — CID 111341507

IUPAC2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)NCCCn1ccc2ccccc21
InChIInChI=1S/C19H28N4O2S/c1-2-20-19(22-14-16-9-13-26(24,25)15-16)21-10-5-11-23-12-8-17-6-3-4-7-18(17)23/h3-4,6-8,12,16H,2,5,9-11,13-15H2,1H3,(H2,20,21,22)
InChIKeySYDHZEBSXMRPPS-UHFFFAOYSA-N
MW376.53 g/mol
LogP2.02
Rot. Bonds7

About 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine

2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine (PubChem CID 111341507) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine
PubChem CID111341507
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)NCCCn1ccc2ccccc21
InChIInChI=1S/C19H28N4O2S/c1-2-20-19(22-14-16-9-13-26(24,25)15-16)21-10-5-11-23-12-8-17-6-3-4-7-18(17)23/h3-4,6-8,12,16H,2,5,9-11,13-15H2,1H3,(H2,20,21,22)
InChIKeySYDHZEBSXMRPPS-UHFFFAOYSA-N
XLogP2.02
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.02
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-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111766155
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-indol-1-ylpropyl)guanidine
CID 111141217
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111141216
N-cyclopropyl-2-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]acetamide
CID 111342083
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111342095
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134387
2-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111341954
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-pentylguanidine;hydroiodide
CID 111128616
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide
CID 111390118
3-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111341271
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111341446

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine (CID 111341507) is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine is CCN/C(=N\CC1CCS(=O)(=O)C1)NCCCn1ccc2ccccc21.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine?
The InChIKey is SYDHZEBSXMRPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-2-20-19(22-14-16-9-13-26(24,25)15-16)21-10-5-11-23-12-8-17-6-3-4-7-18(17)23/h3-4,6-8,12,16H,2,5,9-11,13-15H2,1H3,(H2,20,21,22).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine?
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine has a molecular weight of 376.53 g/mol, XLogP of 2.02, 7 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-ethyl-3-(3-indol-1-ylpropyl)guanidine is sourced from PubChem (CID 111341507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).