1-ethyl-3-heptan-2-yl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine

C16H30N4S — CID 111793316

IUPAC1-ethyl-3-heptan-2-yl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
SMILESCCCCCC(C)N/C(=N/CCc1ncc(C)s1)NCC
InChIInChI=1S/C16H30N4S/c1-5-7-8-9-13(3)20-16(17-6-2)18-11-10-15-19-12-14(4)21-15/h12-13H,5-11H2,1-4H3,(H2,17,18,20)
InChIKeyFZEMDLWXCNVCHA-UHFFFAOYSA-N
MW310.51 g/mol
LogP3.52
Rot. Bonds9

About 1-ethyl-3-heptan-2-yl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine

1-ethyl-3-heptan-2-yl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine (PubChem CID 111793316) has the molecular formula C16H30N4S and a molecular weight of 310.51 g/mol. Its IUPAC name is 1-ethyl-3-heptan-2-yl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-heptan-2-yl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
PubChem CID111793316
Molecular FormulaC16H30N4S
Molecular Weight310.51 g/mol
Exact Mass310.22
IUPAC Name1-ethyl-3-heptan-2-yl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
SMILESCCCCCC(C)N/C(=N/CCc1ncc(C)s1)NCC
InChIInChI=1S/C16H30N4S/c1-5-7-8-9-13(3)20-16(17-6-2)18-11-10-15-19-12-14(4)21-15/h12-13H,5-11H2,1-4H3,(H2,17,18,20)
InChIKeyFZEMDLWXCNVCHA-UHFFFAOYSA-N
XLogP3.52
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.52
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

1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine
CID 111792001
1-ethyl-3-(3-methylbutan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111509892
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine
CID 111212981
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212980
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111513091
1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111195219
2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111794610
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111195063
1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111981760
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111795201
1-ethyl-3-heptan-2-yl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111773194
1-ethyl-3-heptan-2-yl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111782095

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-heptan-2-yl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-heptan-2-yl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine (CID 111793316) is 1-ethyl-3-heptan-2-yl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-heptan-2-yl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-heptan-2-yl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine is CCCCCC(C)N/C(=N/CCc1ncc(C)s1)NCC.
What is the InChIKey of 1-ethyl-3-heptan-2-yl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The InChIKey is FZEMDLWXCNVCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4S/c1-5-7-8-9-13(3)20-16(17-6-2)18-11-10-15-19-12-14(4)21-15/h12-13H,5-11H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-ethyl-3-heptan-2-yl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
1-ethyl-3-heptan-2-yl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine has a molecular weight of 310.51 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-heptan-2-yl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine is sourced from PubChem (CID 111793316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).