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

C16H26IN3O2S — CID 111999064

IUPAC1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NC1CCCSC1.I
InChIInChI=1S/C16H25N3O2S.HI/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);1H
InChIKeyNREPVYUZANXOOQ-UHFFFAOYSA-N
MW451.37 g/mol
LogP2.97
Rot. Bonds5

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

1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine;hydroiodide (PubChem CID 111999064) has the molecular formula C16H26IN3O2S and a molecular weight of 451.37 g/mol. Its IUPAC name is 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine;hydroiodide
PubChem CID111999064
Molecular FormulaC16H26IN3O2S
Molecular Weight451.37 g/mol
Exact Mass451.08
IUPAC Name1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NC1CCCSC1.I
InChIInChI=1S/C16H25N3O2S.HI/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);1H
InChIKeyNREPVYUZANXOOQ-UHFFFAOYSA-N
XLogP2.97
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 52.97
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine
CID 111999065
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
ethyl 4-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111993390
1-cyclopropyl-3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110989120
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine
CID 111993469
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125160
tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111992803
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(thian-3-yl)guanidine;hydroiodide
CID 111997428
tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 111993620
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111564117

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine;hydroiodide (CID 111999064) is 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1O)NC1CCCSC1.I.
What is the InChIKey of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine;hydroiodide?
The InChIKey is NREPVYUZANXOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S.HI/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);1H.
What are the key properties of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine;hydroiodide?
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine;hydroiodide has a molecular weight of 451.37 g/mol, XLogP of 2.97, 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;hydroiodide is sourced from PubChem (CID 111999064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).