2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(thian-3-yl)guanidine

C18H29N3O3S — CID 111997571

IUPAC2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(thian-3-yl)guanidine
SMILESCCN/C(=N\CC(O)c1cc(OC)ccc1OC)NC1CCCSC1
InChIInChI=1S/C18H29N3O3S/c1-4-19-18(21-13-6-5-9-25-12-13)20-11-16(22)15-10-14(23-2)7-8-17(15)24-3/h7-8,10,13,16,22H,4-6,9,11-12H2,1-3H3,(H2,19,20,21)
InChIKeyZCONQYZYEBQEBM-UHFFFAOYSA-N
MW367.52 g/mol
LogP2.19
Rot. Bonds7

About 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(thian-3-yl)guanidine

2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(thian-3-yl)guanidine (PubChem CID 111997571) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(thian-3-yl)guanidine.

Molecular Properties

Compound Name2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(thian-3-yl)guanidine
PubChem CID111997571
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(thian-3-yl)guanidine
SMILESCCN/C(=N\CC(O)c1cc(OC)ccc1OC)NC1CCCSC1
InChIInChI=1S/C18H29N3O3S/c1-4-19-18(21-13-6-5-9-25-12-13)20-11-16(22)15-10-14(23-2)7-8-17(15)24-3/h7-8,10,13,16,22H,4-6,9,11-12H2,1-3H3,(H2,19,20,21)
InChIKeyZCONQYZYEBQEBM-UHFFFAOYSA-N
XLogP2.19
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide
CID 111991044
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(thian-3-yl)guanidine;hydroiodide
CID 111997428
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017499
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
CID 111996737
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]guanidine;hydroiodide
CID 111991118
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111992190
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine
CID 111993285
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111995426
1-cyclohexyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine
CID 111058374
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111378326
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226828
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992784

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(thian-3-yl)guanidine?
The IUPAC name of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(thian-3-yl)guanidine (CID 111997571) is 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(thian-3-yl)guanidine.
What is the SMILES notation for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(thian-3-yl)guanidine?
The canonical SMILES for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(thian-3-yl)guanidine is CCN/C(=N\CC(O)c1cc(OC)ccc1OC)NC1CCCSC1.
What is the InChIKey of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(thian-3-yl)guanidine?
The InChIKey is ZCONQYZYEBQEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-4-19-18(21-13-6-5-9-25-12-13)20-11-16(22)15-10-14(23-2)7-8-17(15)24-3/h7-8,10,13,16,22H,4-6,9,11-12H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(thian-3-yl)guanidine?
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(thian-3-yl)guanidine has a molecular weight of 367.52 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(thian-3-yl)guanidine is sourced from PubChem (CID 111997571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).