3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine

C19H27N3O2S — CID 111514784

IUPAC3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccco1)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C19H27N3O2S/c1-5-20-18(21-14-19(2,23)17-7-6-12-24-17)22(3)13-15-8-10-16(25-4)11-9-15/h6-12,23H,5,13-14H2,1-4H3,(H,20,21)
InChIKeyWBPYNJMUBVTUGL-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.31
Rot. Bonds7

About 3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine

3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine (PubChem CID 111514784) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
PubChem CID111514784
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccco1)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C19H27N3O2S/c1-5-20-18(21-14-19(2,23)17-7-6-12-24-17)22(3)13-15-8-10-16(25-4)11-9-15/h6-12,23H,5,13-14H2,1-4H3,(H,20,21)
InChIKeyWBPYNJMUBVTUGL-UHFFFAOYSA-N
XLogP3.31
TPSA61.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.31
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-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methylguanidine
CID 111517244
3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111519497
3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-hept-6-enyl-1-methylguanidine
CID 109484169
3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111299289
N-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide
CID 111299261
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111515155
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-propylguanidine
CID 111512874
3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787213
3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299532
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672236
4-[[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]methyl]benzamide
CID 111298979
3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111298951

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine?
The IUPAC name of 3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine (CID 111514784) is 3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine?
The canonical SMILES for 3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine is CCN/C(=N\CC(C)(O)c1ccco1)N(C)Cc1ccc(SC)cc1.
What is the InChIKey of 3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine?
The InChIKey is WBPYNJMUBVTUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-5-20-18(21-14-19(2,23)17-7-6-12-24-17)22(3)13-15-8-10-16(25-4)11-9-15/h6-12,23H,5,13-14H2,1-4H3,(H,20,21).
What are the key properties of 3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine?
3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine has a molecular weight of 361.51 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine is sourced from PubChem (CID 111514784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).