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

C17H28N6S — CID 75432598

IUPAC1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]guanidine
SMILESCCc1nn(C)c(CC)c1CN/C(=N/C)NCCc1nc(C)cs1
InChIInChI=1S/C17H28N6S/c1-6-14-13(15(7-2)23(5)22-14)10-20-17(18-4)19-9-8-16-21-12(3)11-24-16/h11H,6-10H2,1-5H3,(H2,18,19,20)
InChIKeyAFXLYZRKBPVFAN-UHFFFAOYSA-N
MW348.52 g/mol
LogP2.22
Rot. Bonds7

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

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]guanidine (PubChem CID 75432598) has the molecular formula C17H28N6S and a molecular weight of 348.52 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]guanidine
PubChem CID75432598
Molecular FormulaC17H28N6S
Molecular Weight348.52 g/mol
Exact Mass348.21
IUPAC Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]guanidine
SMILESCCc1nn(C)c(CC)c1CN/C(=N/C)NCCc1nc(C)cs1
InChIInChI=1S/C17H28N6S/c1-6-14-13(15(7-2)23(5)22-14)10-20-17(18-4)19-9-8-16-21-12(3)11-24-16/h11H,6-10H2,1-5H3,(H2,18,19,20)
InChIKeyAFXLYZRKBPVFAN-UHFFFAOYSA-N
XLogP2.22
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 109401155
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 109403919
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109406984
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 109401154
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 109402597
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 109401495
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 109407361
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 109403602
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 109403328
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 109401848
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109402720
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 109394455

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]guanidine (CID 75432598) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]guanidine is CCc1nn(C)c(CC)c1CN/C(=N/C)NCCc1nc(C)cs1.
What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The InChIKey is AFXLYZRKBPVFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6S/c1-6-14-13(15(7-2)23(5)22-14)10-20-17(18-4)19-9-8-16-21-12(3)11-24-16/h11H,6-10H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]guanidine has a molecular weight of 348.52 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]guanidine is sourced from PubChem (CID 75432598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).