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

C15H28N4OS — CID 111531371

IUPAC1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
SMILESCCc1cnc(CCN/C(=N/C)NCCOCC(C)C)s1
InChIInChI=1S/C15H28N4OS/c1-5-13-10-19-14(21-13)6-7-17-15(16-4)18-8-9-20-11-12(2)3/h10,12H,5-9,11H2,1-4H3,(H2,16,17,18)
InChIKeyPLPSRBOKUUQETK-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.09
Rot. Bonds9

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

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine (PubChem CID 111531371) has the molecular formula C15H28N4OS and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
PubChem CID111531371
Molecular FormulaC15H28N4OS
Molecular Weight312.48 g/mol
Exact Mass312.20
IUPAC Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
SMILESCCc1cnc(CCN/C(=N/C)NCCOCC(C)C)s1
InChIInChI=1S/C15H28N4OS/c1-5-13-10-19-14(21-13)6-7-17-15(16-4)18-8-9-20-11-12(2)3/h10,12H,5-9,11H2,1-4H3,(H2,16,17,18)
InChIKeyPLPSRBOKUUQETK-UHFFFAOYSA-N
XLogP2.09
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111510323
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111512277
1-(2-ethoxyethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534482
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine
CID 111985377
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111531321
1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531287
N-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111531982
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111532456
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 111511673
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111533101
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532980

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine?
The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine (CID 111531371) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine?
The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine is CCc1cnc(CCN/C(=N/C)NCCOCC(C)C)s1.
What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine?
The InChIKey is PLPSRBOKUUQETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4OS/c1-5-13-10-19-14(21-13)6-7-17-15(16-4)18-8-9-20-11-12(2)3/h10,12H,5-9,11H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine?
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine has a molecular weight of 312.48 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine is sourced from PubChem (CID 111531371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).