1-ethyl-3-pentyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

C14H26N4S2 — CID 111827461

IUPAC1-ethyl-3-pentyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESCCCCCN/C(=N/CCCSc1nccs1)NCC
InChIInChI=1S/C14H26N4S2/c1-3-5-6-8-16-13(15-4-2)17-9-7-11-19-14-18-10-12-20-14/h10,12H,3-9,11H2,1-2H3,(H2,15,16,17)
InChIKeyOCCGQMUTKUGXBD-UHFFFAOYSA-N
MW314.52 g/mol
LogP3.37
Rot. Bonds10

About 1-ethyl-3-pentyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

1-ethyl-3-pentyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (PubChem CID 111827461) has the molecular formula C14H26N4S2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 1-ethyl-3-pentyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-pentyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
PubChem CID111827461
Molecular FormulaC14H26N4S2
Molecular Weight314.52 g/mol
Exact Mass314.16
IUPAC Name1-ethyl-3-pentyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESCCCCCN/C(=N/CCCSc1nccs1)NCC
InChIInChI=1S/C14H26N4S2/c1-3-5-6-8-16-13(15-4-2)17-9-7-11-19-14-18-10-12-20-14/h10,12H,3-9,11H2,1-2H3,(H2,15,16,17)
InChIKeyOCCGQMUTKUGXBD-UHFFFAOYSA-N
XLogP3.37
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
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-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111829023
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111828435
1-ethyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111829721
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111829786
2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111465994
N-ethyl-3-(1,3-thiazol-2-ylsulfanyl)propan-1-amine
CID 61386176
1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111161457
1-(2-methoxyethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111465987
1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111825989
2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111827226
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 109469548

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-pentyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-pentyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (CID 111827461) is 1-ethyl-3-pentyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-pentyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-pentyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is CCCCCN/C(=N/CCCSc1nccs1)NCC.
What is the InChIKey of 1-ethyl-3-pentyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The InChIKey is OCCGQMUTKUGXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S2/c1-3-5-6-8-16-13(15-4-2)17-9-7-11-19-14-18-10-12-20-14/h10,12H,3-9,11H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-ethyl-3-pentyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
1-ethyl-3-pentyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine has a molecular weight of 314.52 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-pentyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is sourced from PubChem (CID 111827461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).