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

C18H26N4S — CID 111975713

IUPAC2-hexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCCCCC/N=C(\N)NCCc1csc(-c2ccccc2)n1
InChIInChI=1S/C18H26N4S/c1-2-3-4-8-12-20-18(19)21-13-11-16-14-23-17(22-16)15-9-6-5-7-10-15/h5-7,9-10,14H,2-4,8,11-13H2,1H3,(H3,19,20,21)
InChIKeyZWVJMEPYQYCZDF-UHFFFAOYSA-N
MW330.50 g/mol
LogP3.84
Rot. Bonds9

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

2-hexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111975713) has the molecular formula C18H26N4S and a molecular weight of 330.50 g/mol. Its IUPAC name is 2-hexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-hexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111975713
Molecular FormulaC18H26N4S
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name2-hexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCCCCC/N=C(\N)NCCc1csc(-c2ccccc2)n1
InChIInChI=1S/C18H26N4S/c1-2-3-4-8-12-20-18(19)21-13-11-16-14-23-17(22-16)15-9-6-5-7-10-15/h5-7,9-10,14H,2-4,8,11-13H2,1H3,(H3,19,20,21)
InChIKeyZWVJMEPYQYCZDF-UHFFFAOYSA-N
XLogP3.84
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975161
1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-octylguanidine;hydroiodide
CID 111041287
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
2-(cyclobutylmethyl)-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975709
2-hexyl-1-(2-pyridin-2-ylethyl)guanidine
CID 111023818
1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038280
2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111038291
2-octyl-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024681
1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038251
1,2-dimethyl-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975145
1-(2-methylpropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038263

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-hexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111975713) is 2-hexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-hexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-hexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine is CCCCCC/N=C(\N)NCCc1csc(-c2ccccc2)n1.
What is the InChIKey of 2-hexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is ZWVJMEPYQYCZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S/c1-2-3-4-8-12-20-18(19)21-13-11-16-14-23-17(22-16)15-9-6-5-7-10-15/h5-7,9-10,14H,2-4,8,11-13H2,1H3,(H3,19,20,21).
What are the key properties of 2-hexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine?
2-hexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 330.50 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111975713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).