1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(3-hydroxythiolan-3-yl)methyl]guanidine

C20H33N3OS — CID 109464860

IUPAC1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(3-hydroxythiolan-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC(C)(C)c1ccc(CC)cc1)NCC1(O)CCSC1
InChIInChI=1S/C20H33N3OS/c1-5-16-7-9-17(10-8-16)19(3,4)13-22-18(21-6-2)23-14-20(24)11-12-25-15-20/h7-10,24H,5-6,11-15H2,1-4H3,(H2,21,22,23)
InChIKeyLEMLRZBWESGUQP-UHFFFAOYSA-N
MW363.57 g/mol
LogP2.95
Rot. Bonds7

About 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(3-hydroxythiolan-3-yl)methyl]guanidine

1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(3-hydroxythiolan-3-yl)methyl]guanidine (PubChem CID 109464860) has the molecular formula C20H33N3OS and a molecular weight of 363.57 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(3-hydroxythiolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(3-hydroxythiolan-3-yl)methyl]guanidine
PubChem CID109464860
Molecular FormulaC20H33N3OS
Molecular Weight363.57 g/mol
Exact Mass363.23
IUPAC Name1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(3-hydroxythiolan-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC(C)(C)c1ccc(CC)cc1)NCC1(O)CCSC1
InChIInChI=1S/C20H33N3OS/c1-5-16-7-9-17(10-8-16)19(3,4)13-22-18(21-6-2)23-14-20(24)11-12-25-15-20/h7-10,24H,5-6,11-15H2,1-4H3,(H2,21,22,23)
InChIKeyLEMLRZBWESGUQP-UHFFFAOYSA-N
XLogP2.95
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.57
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(3-hydroxythiolan-3-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111908339
1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 109465267
1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111908338
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]guanidine
CID 111908241
1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[2-(ethylsulfonylamino)ethyl]guanidine
CID 109464742
3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629681
1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109465116
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 109464809
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111985588
4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484723
1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 109464972
2-[2-(4-ethylphenyl)-2-methylpropyl]-1-propan-2-ylguanidine
CID 111859843

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(3-hydroxythiolan-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(3-hydroxythiolan-3-yl)methyl]guanidine (CID 109464860) is 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(3-hydroxythiolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(3-hydroxythiolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(3-hydroxythiolan-3-yl)methyl]guanidine is CCN/C(=N\CC(C)(C)c1ccc(CC)cc1)NCC1(O)CCSC1.
What is the InChIKey of 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(3-hydroxythiolan-3-yl)methyl]guanidine?
The InChIKey is LEMLRZBWESGUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3OS/c1-5-16-7-9-17(10-8-16)19(3,4)13-22-18(21-6-2)23-14-20(24)11-12-25-15-20/h7-10,24H,5-6,11-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(3-hydroxythiolan-3-yl)methyl]guanidine?
1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(3-hydroxythiolan-3-yl)methyl]guanidine has a molecular weight of 363.57 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(3-hydroxythiolan-3-yl)methyl]guanidine is sourced from PubChem (CID 109464860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).