1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

C15H28N4OS — CID 111776588

IUPAC1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1nc(C)c(C)s1
InChIInChI=1S/C15H28N4OS/c1-11(2)10-20-8-6-7-17-15(16-5)18-9-14-19-12(3)13(4)21-14/h11H,6-10H2,1-5H3,(H2,16,17,18)
InChIKeyVJJNOLXRFLMWSB-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.49
Rot. Bonds8

About 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111776588) has the molecular formula C15H28N4OS and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111776588
Molecular FormulaC15H28N4OS
Molecular Weight312.48 g/mol
Exact Mass312.20
IUPAC Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1nc(C)c(C)s1
InChIInChI=1S/C15H28N4OS/c1-11(2)10-20-8-6-7-17-15(16-5)18-9-14-19-12(3)13(4)21-14/h11H,6-10H2,1-5H3,(H2,16,17,18)
InChIKeyVJJNOLXRFLMWSB-UHFFFAOYSA-N
XLogP2.49
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.49
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-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111772900
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111774506
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
CID 111225563
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine
CID 111775818
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111775898
N-[2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111988274
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-heptan-2-yl-2-methylguanidine
CID 111773178
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111813108
1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401893
1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111161882
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111400524
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111776933

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111776588) is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is C/N=C(\NCCCOCC(C)C)NCc1nc(C)c(C)s1.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is VJJNOLXRFLMWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4OS/c1-11(2)10-20-8-6-7-17-15(16-5)18-9-14-19-12(3)13(4)21-14/h11H,6-10H2,1-5H3,(H2,16,17,18).
What are the key properties of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 312.48 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111776588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).