1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

C12H19N3S — CID 119154470

IUPAC1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)s1)NC1CCC1
InChIInChI=1S/C12H19N3S/c1-9-6-7-11(16-9)8-14-12(13-2)15-10-4-3-5-10/h6-7,10H,3-5,8H2,1-2H3,(H2,13,14,15)
InChIKeyVWSGXUBKXVWLCP-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.27
Rot. Bonds3

About 1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 119154470) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID119154470
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)s1)NC1CCC1
InChIInChI=1S/C12H19N3S/c1-9-6-7-11(16-9)8-14-12(13-2)15-10-4-3-5-10/h6-7,10H,3-5,8H2,1-2H3,(H2,13,14,15)
InChIKeyVWSGXUBKXVWLCP-UHFFFAOYSA-N
XLogP2.27
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111142188
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111898848
1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110991352
1-(2-cyclopropylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111604539
1-[(5-cyanothiophen-2-yl)methyl]-3-cyclopropyl-2-methylguanidine
CID 122101713
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898018
1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110967349
2-cyclopentyl-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111899092
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439562
1-cyclobutyl-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 119140089
1-[(4-bromophenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111875709
ethyl 4-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327320

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (CID 119154470) is 1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is C/N=C(\NCc1ccc(C)s1)NC1CCC1.
What is the InChIKey of 1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is VWSGXUBKXVWLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-9-6-7-11(16-9)8-14-12(13-2)15-10-4-3-5-10/h6-7,10H,3-5,8H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 237.37 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 119154470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).