1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

C13H21N3OS — CID 111823895

IUPAC1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCC(O)(C/N=C(\N)NCC1CCC1)c1cccs1
InChIInChI=1S/C13H21N3OS/c1-13(17,11-6-3-7-18-11)9-16-12(14)15-8-10-4-2-5-10/h3,6-7,10,17H,2,4-5,8-9H2,1H3,(H3,14,15,16)
InChIKeyVAJCQZVXEWMOMR-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.66
Rot. Bonds5

About 1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (PubChem CID 111823895) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
PubChem CID111823895
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCC(O)(C/N=C(\N)NCC1CCC1)c1cccs1
InChIInChI=1S/C13H21N3OS/c1-13(17,11-6-3-7-18-11)9-16-12(14)15-8-10-4-2-5-10/h3,6-7,10,17H,2,4-5,8-9H2,1H3,(H3,14,15,16)
InChIKeyVAJCQZVXEWMOMR-UHFFFAOYSA-N
XLogP1.66
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-propylguanidine
CID 111823877
1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823896
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-phenylguanidine;hydroiodide
CID 111444563
ethyl 4-[[N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111823829
1-(cyclobutylmethyl)-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
CID 111087991
1-(cyclobutylmethyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111820120
1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823834
N'-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methylpiperidine-1-carboximidamide
CID 111823807
1-cyclopentyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 78963230
1-(cyclobutylmethyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111089709
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(6-methylheptan-2-yl)guanidine
CID 111823821
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109418671

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (CID 111823895) is 1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is CC(O)(C/N=C(\N)NCC1CCC1)c1cccs1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is VAJCQZVXEWMOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-13(17,11-6-3-7-18-11)9-16-12(14)15-8-10-4-2-5-10/h3,6-7,10,17H,2,4-5,8-9H2,1H3,(H3,14,15,16).
What are the key properties of 1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine has a molecular weight of 267.40 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111823895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).