1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine

C16H25N3O2S — CID 111999065

IUPAC1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NC1CCCSC1
InChIInChI=1S/C16H25N3O2S/c1-3-17-16(19-13-7-5-9-22-11-13)18-10-12-6-4-8-14(21-2)15(12)20/h4,6,8,13,20H,3,5,7,9-11H2,1-2H3,(H2,17,18,19)
InChIKeyLZQAAWKTXBRHQQ-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.35
Rot. Bonds5

About 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine

1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine (PubChem CID 111999065) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine
PubChem CID111999065
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NC1CCCSC1
InChIInChI=1S/C16H25N3O2S/c1-3-17-16(19-13-7-5-9-22-11-13)18-10-12-6-4-8-14(21-2)15(12)20/h4,6,8,13,20H,3,5,7,9-11H2,1-2H3,(H2,17,18,19)
InChIKeyLZQAAWKTXBRHQQ-UHFFFAOYSA-N
XLogP2.35
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine;hydroiodide
CID 111999064
1-(4,4-dimethylcyclohexyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111996893
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111991877
1-(1-cyclohexylpiperidin-3-yl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111995841
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine
CID 111993469
ethyl 4-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111993390
tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111992803
1-cyclopropyl-3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110989120
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125160
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propylguanidine
CID 111228199
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine
CID 111992407
1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 110966714

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine?
The IUPAC name of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine (CID 111999065) is 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine is CCN/C(=N\Cc1cccc(OC)c1O)NC1CCCSC1.
What is the InChIKey of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine?
The InChIKey is LZQAAWKTXBRHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-3-17-16(19-13-7-5-9-22-11-13)18-10-12-6-4-8-14(21-2)15(12)20/h4,6,8,13,20H,3,5,7,9-11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine?
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine has a molecular weight of 323.46 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine is sourced from PubChem (CID 111999065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).