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

C13H24N4OS — CID 104886530

IUPAC1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(3-ethoxypropyl)guanidine
SMILESCCOCCCN/C(=N\Cc1cc(C)c(C)s1)NN
InChIInChI=1S/C13H24N4OS/c1-4-18-7-5-6-15-13(17-14)16-9-12-8-10(2)11(3)19-12/h8H,4-7,9,14H2,1-3H3,(H2,15,16,17)
InChIKeyUOCIKWGNCWCVOO-UHFFFAOYSA-N
MW284.43 g/mol
LogP1.70
Rot. Bonds7

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

1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(3-ethoxypropyl)guanidine (PubChem CID 104886530) has the molecular formula C13H24N4OS and a molecular weight of 284.43 g/mol. Its IUPAC name is 1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(3-ethoxypropyl)guanidine.

Molecular Properties

Compound Name1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(3-ethoxypropyl)guanidine
PubChem CID104886530
Molecular FormulaC13H24N4OS
Molecular Weight284.43 g/mol
Exact Mass284.17
IUPAC Name1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(3-ethoxypropyl)guanidine
SMILESCCOCCCN/C(=N\Cc1cc(C)c(C)s1)NN
InChIInChI=1S/C13H24N4OS/c1-4-18-7-5-6-15-13(17-14)16-9-12-8-10(2)11(3)19-12/h8H,4-7,9,14H2,1-3H3,(H2,15,16,17)
InChIKeyUOCIKWGNCWCVOO-UHFFFAOYSA-N
XLogP1.70
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 51.70
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-(2-methoxyethyl)guanidine
CID 104886536
1-amino-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 104884875
1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 116512385
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)guanidine
CID 116511199
1-amino-3-(3-ethoxypropyl)-2-(1H-imidazol-5-ylmethyl)guanidine
CID 104887166
1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111224638
1-(3-ethoxypropyl)-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111221962
2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223558
1-amino-3-(3-ethoxypropyl)-2-(3-methylsulfonylpropyl)guanidine
CID 104884681
1-(3-ethoxypropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111046016
1-amino-3-(3-ethoxypropyl)-2-(3-phenoxypropyl)guanidine
CID 116513377
1-amino-3-(3-ethoxypropyl)-2-(oxolan-2-ylmethyl)guanidine
CID 104883123

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(3-ethoxypropyl)guanidine?
The IUPAC name of 1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(3-ethoxypropyl)guanidine (CID 104886530) is 1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(3-ethoxypropyl)guanidine.
What is the SMILES notation for 1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(3-ethoxypropyl)guanidine?
The canonical SMILES for 1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(3-ethoxypropyl)guanidine is CCOCCCN/C(=N\Cc1cc(C)c(C)s1)NN.
What is the InChIKey of 1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(3-ethoxypropyl)guanidine?
The InChIKey is UOCIKWGNCWCVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4OS/c1-4-18-7-5-6-15-13(17-14)16-9-12-8-10(2)11(3)19-12/h8H,4-7,9,14H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(3-ethoxypropyl)guanidine?
1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(3-ethoxypropyl)guanidine has a molecular weight of 284.43 g/mol, XLogP of 1.70, 7 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-(3-ethoxypropyl)guanidine is sourced from PubChem (CID 104886530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).