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

C13H24N4OS — CID 111770940

IUPAC2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)s1)NCCCOC
InChIInChI=1S/C13H24N4OS/c1-5-14-13(15-7-6-8-18-4)16-9-12-17-10(2)11(3)19-12/h5-9H2,1-4H3,(H2,14,15,16)
InChIKeyPQCLHWPIKLESGD-UHFFFAOYSA-N
MW284.43 g/mol
LogP1.85
Rot. Bonds7

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

2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine (PubChem CID 111770940) has the molecular formula C13H24N4OS and a molecular weight of 284.43 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
PubChem CID111770940
Molecular FormulaC13H24N4OS
Molecular Weight284.43 g/mol
Exact Mass284.17
IUPAC Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)s1)NCCCOC
InChIInChI=1S/C13H24N4OS/c1-5-14-13(15-7-6-8-18-4)16-9-12-17-10(2)11(3)19-12/h5-9H2,1-4H3,(H2,14,15,16)
InChIKeyPQCLHWPIKLESGD-UHFFFAOYSA-N
XLogP1.85
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 51.85
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

2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111771522
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111775385
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987882
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine
CID 111776006
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111776266
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111774559
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111771069
1-ethyl-3-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110976103
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111776300
1-ethyl-3-(3-methoxypropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615404
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111986453
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110975009

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine (CID 111770940) is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine is CCN/C(=N\Cc1nc(C)c(C)s1)NCCCOC.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine?
The InChIKey is PQCLHWPIKLESGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4OS/c1-5-14-13(15-7-6-8-18-4)16-9-12-17-10(2)11(3)19-12/h5-9H2,1-4H3,(H2,14,15,16).
What are the key properties of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine?
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine has a molecular weight of 284.43 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine is sourced from PubChem (CID 111770940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).