1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

C15H26N4S2 — CID 109469548

IUPAC1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESCCC1(CN/C(=N\C)NCCCSc2nccs2)CCC1
InChIInChI=1S/C15H26N4S2/c1-3-15(6-4-7-15)12-19-13(16-2)17-8-5-10-20-14-18-9-11-21-14/h9,11H,3-8,10,12H2,1-2H3,(H2,16,17,19)
InChIKeyBZUDQXWKCYJHBJ-UHFFFAOYSA-N
MW326.54 g/mol
LogP3.37
Rot. Bonds8

About 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (PubChem CID 109469548) has the molecular formula C15H26N4S2 and a molecular weight of 326.54 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
PubChem CID109469548
Molecular FormulaC15H26N4S2
Molecular Weight326.54 g/mol
Exact Mass326.16
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESCCC1(CN/C(=N\C)NCCCSc2nccs2)CCC1
InChIInChI=1S/C15H26N4S2/c1-3-15(6-4-7-15)12-19-13(16-2)17-8-5-10-20-14-18-9-11-21-14/h9,11H,3-8,10,12H2,1-2H3,(H2,16,17,19)
InChIKeyBZUDQXWKCYJHBJ-UHFFFAOYSA-N
XLogP3.37
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.54
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111825989
1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109470050
2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111826935
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111831224
1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111828225
2-methyl-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111832527
1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111829023
1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111828224
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111832195
2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111827226
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111828916
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111832018

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (CID 109469548) is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is CCC1(CN/C(=N\C)NCCCSc2nccs2)CCC1.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The InChIKey is BZUDQXWKCYJHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S2/c1-3-15(6-4-7-15)12-19-13(16-2)17-8-5-10-20-14-18-9-11-21-14/h9,11H,3-8,10,12H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine has a molecular weight of 326.54 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is sourced from PubChem (CID 109469548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).