1-amino-3-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine

C11H20N4S — CID 116515994

IUPAC1-amino-3-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1sccc1C)NN
InChIInChI=1S/C11H20N4S/c1-3-4-6-13-11(15-12)14-8-10-9(2)5-7-16-10/h5,7H,3-4,6,8,12H2,1-2H3,(H2,13,14,15)
InChIKeyJNPJLGYYWIIHLP-UHFFFAOYSA-N
MW240.38 g/mol
LogP1.77
Rot. Bonds5

About 1-amino-3-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine

1-amino-3-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 116515994) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 1-amino-3-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-amino-3-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID116515994
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name1-amino-3-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1sccc1C)NN
InChIInChI=1S/C11H20N4S/c1-3-4-6-13-11(15-12)14-8-10-9(2)5-7-16-10/h5,7H,3-4,6,8,12H2,1-2H3,(H2,13,14,15)
InChIKeyJNPJLGYYWIIHLP-UHFFFAOYSA-N
XLogP1.77
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-3-butyl-2-[(4-methylphenyl)methyl]guanidine
CID 116512548
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111893633
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893685
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111892765
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111892764
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893058
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine
CID 111587983
methyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
CID 111893901
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126719
1-amino-3-butyl-2-(furan-3-ylmethyl)guanidine
CID 116516521
1-amino-3-butyl-2-(furan-2-ylmethyl)guanidine
CID 116511392
1-amino-2-[(3-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 116516030

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-amino-3-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine (CID 116515994) is 1-amino-3-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-amino-3-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-amino-3-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine is CCCCN/C(=N\Cc1sccc1C)NN.
What is the InChIKey of 1-amino-3-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is JNPJLGYYWIIHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-3-4-6-13-11(15-12)14-8-10-9(2)5-7-16-10/h5,7H,3-4,6,8,12H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-amino-3-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine?
1-amino-3-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 240.38 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 116515994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).