2-(cyclobutylmethyl)-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine

C17H22N4S — CID 111975709

IUPAC2-(cyclobutylmethyl)-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESN/C(=N\CC1CCC1)NCCc1csc(-c2ccccc2)n1
InChIInChI=1S/C17H22N4S/c18-17(20-11-13-5-4-6-13)19-10-9-15-12-22-16(21-15)14-7-2-1-3-8-14/h1-3,7-8,12-13H,4-6,9-11H2,(H3,18,19,20)
InChIKeyUZENEYCBPHHEPZ-UHFFFAOYSA-N
MW314.46 g/mol
LogP3.06
Rot. Bonds6

About 2-(cyclobutylmethyl)-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine

2-(cyclobutylmethyl)-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111975709) has the molecular formula C17H22N4S and a molecular weight of 314.46 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111975709
Molecular FormulaC17H22N4S
Molecular Weight314.46 g/mol
Exact Mass314.16
IUPAC Name2-(cyclobutylmethyl)-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESN/C(=N\CC1CCC1)NCCc1csc(-c2ccccc2)n1
InChIInChI=1S/C17H22N4S/c18-17(20-11-13-5-4-6-13)19-10-9-15-12-22-16(21-15)14-7-2-1-3-8-14/h1-3,7-8,12-13H,4-6,9-11H2,(H3,18,19,20)
InChIKeyUZENEYCBPHHEPZ-UHFFFAOYSA-N
XLogP3.06
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 53.06
H-Bond Donors ≤ 52
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

1-(cyclobutylmethyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038303
2-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975161
2-hexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975713
2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111038291
9-amino-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120992137
9-amino-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120992136
2-(cyclooctylmethyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111075397
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]piperidine-4-carboxamide
CID 119266960
1-cyclohexyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]ethenamine
CID 144959114
1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038251
1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038280
1-cyclopropyl-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]urea
CID 51710217

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-(cyclobutylmethyl)-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111975709) is 2-(cyclobutylmethyl)-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-(cyclobutylmethyl)-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine is N/C(=N\CC1CCC1)NCCc1csc(-c2ccccc2)n1.
What is the InChIKey of 2-(cyclobutylmethyl)-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is UZENEYCBPHHEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S/c18-17(20-11-13-5-4-6-13)19-10-9-15-12-22-16(21-15)14-7-2-1-3-8-14/h1-3,7-8,12-13H,4-6,9-11H2,(H3,18,19,20).
What are the key properties of 2-(cyclobutylmethyl)-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine?
2-(cyclobutylmethyl)-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 314.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111975709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).