1-amino-2-[(3-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine

C9H15BrN4OS — CID 116516030

IUPAC1-amino-2-[(3-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine
SMILESCOCCN/C(=N\Cc1sccc1Br)NN
InChIInChI=1S/C9H15BrN4OS/c1-15-4-3-12-9(14-11)13-6-8-7(10)2-5-16-8/h2,5H,3-4,6,11H2,1H3,(H2,12,13,14)
InChIKeyQPXVRIAVEUZRPK-UHFFFAOYSA-N
MW307.22 g/mol
LogP1.07
Rot. Bonds5

About 1-amino-2-[(3-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine

1-amino-2-[(3-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine (PubChem CID 116516030) has the molecular formula C9H15BrN4OS and a molecular weight of 307.22 g/mol. Its IUPAC name is 1-amino-2-[(3-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-amino-2-[(3-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine
PubChem CID116516030
Molecular FormulaC9H15BrN4OS
Molecular Weight307.22 g/mol
Exact Mass306.01
IUPAC Name1-amino-2-[(3-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine
SMILESCOCCN/C(=N\Cc1sccc1Br)NN
InChIInChI=1S/C9H15BrN4OS/c1-15-4-3-12-9(14-11)13-6-8-7(10)2-5-16-8/h2,5H,3-4,6,11H2,1H3,(H2,12,13,14)
InChIKeyQPXVRIAVEUZRPK-UHFFFAOYSA-N
XLogP1.07
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 51.07
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-benzyl-3-(2-methoxyethyl)guanidine
CID 116511560
1-amino-3-(2-methoxyethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 116511985
1-amino-3-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 116515994
1-amino-3-(2-methoxyethyl)-2-[(5-methylfuran-2-yl)methyl]guanidine
CID 116511034
1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 104886536
1-amino-2-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 116511044
1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 116511070
2-[(3-bromothiophen-2-yl)methyl]-1-tert-butylguanidine
CID 78931918
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-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 114181159
1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine
CID 116513509

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(3-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine?
The IUPAC name of 1-amino-2-[(3-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine (CID 116516030) is 1-amino-2-[(3-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-amino-2-[(3-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-amino-2-[(3-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine is COCCN/C(=N\Cc1sccc1Br)NN.
What is the InChIKey of 1-amino-2-[(3-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine?
The InChIKey is QPXVRIAVEUZRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4OS/c1-15-4-3-12-9(14-11)13-6-8-7(10)2-5-16-8/h2,5H,3-4,6,11H2,1H3,(H2,12,13,14).
What are the key properties of 1-amino-2-[(3-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine?
1-amino-2-[(3-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine has a molecular weight of 307.22 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(3-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine is sourced from PubChem (CID 116516030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).