1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine

C11H20N4OS — CID 104886536

IUPAC1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine
SMILESCOCCN/C(=N\Cc1cc(C)c(C)s1)NN
InChIInChI=1S/C11H20N4OS/c1-8-6-10(17-9(8)2)7-14-11(15-12)13-4-5-16-3/h6H,4-5,7,12H2,1-3H3,(H2,13,14,15)
InChIKeyJPJCRMBEEHGFGQ-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.92
Rot. Bonds5

About 1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine

1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine (PubChem CID 104886536) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine
PubChem CID104886536
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine
SMILESCOCCN/C(=N\Cc1cc(C)c(C)s1)NN
InChIInChI=1S/C11H20N4OS/c1-8-6-10(17-9(8)2)7-14-11(15-12)13-4-5-16-3/h6H,4-5,7,12H2,1-3H3,(H2,13,14,15)
InChIKeyJPJCRMBEEHGFGQ-UHFFFAOYSA-N
XLogP0.92
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 104886530
1-amino-3-(2-methoxyethyl)-2-[(5-methylfuran-2-yl)methyl]guanidine
CID 116511034
1-amino-2-benzyl-3-(2-methoxyethyl)guanidine
CID 116511560
1-amino-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 114181159
1-amino-2-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 116511044
1-amino-2-[(3-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 116516030
1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 116511070
1-amino-3-(2-methoxyethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 116511985
1-amino-3-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 104885178
1-amino-3-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]guanidine
CID 116515322
1-amino-3-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)guanidine
CID 104883049
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110941652

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine?
The IUPAC name of 1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine (CID 104886536) is 1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine is COCCN/C(=N\Cc1cc(C)c(C)s1)NN.
What is the InChIKey of 1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine?
The InChIKey is JPJCRMBEEHGFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-8-6-10(17-9(8)2)7-14-11(15-12)13-4-5-16-3/h6H,4-5,7,12H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine?
1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine has a molecular weight of 256.37 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine is sourced from PubChem (CID 104886536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).