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

C17H28N6S — CID 109403602

IUPAC1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
SMILESCCc1cnc(CN/C(=N\C)NCc2c(CC)nn(C)c2CC)s1
InChIInChI=1S/C17H28N6S/c1-6-12-9-19-16(24-12)11-21-17(18-4)20-10-13-14(7-2)22-23(5)15(13)8-3/h9H,6-8,10-11H2,1-5H3,(H2,18,20,21)
InChIKeyQTHQLNNVRJMTLY-UHFFFAOYSA-N
MW348.52 g/mol
LogP2.43
Rot. Bonds7

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

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine (PubChem CID 109403602) 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]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
PubChem CID109403602
Molecular FormulaC17H28N6S
Molecular Weight348.52 g/mol
Exact Mass348.21
IUPAC Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
SMILESCCc1cnc(CN/C(=N\C)NCc2c(CC)nn(C)c2CC)s1
InChIInChI=1S/C17H28N6S/c1-6-12-9-19-16(24-12)11-21-17(18-4)20-10-13-14(7-2)22-23(5)15(13)8-3/h9H,6-8,10-11H2,1-5H3,(H2,18,20,21)
InChIKeyQTHQLNNVRJMTLY-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109406984
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 109407217
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
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]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 109394184
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-morpholin-4-ylethyl)guanidine
CID 109394455
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109401742
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 75432598
1-[2-[ethyl(methyl)amino]ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111535925
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-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109402720

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine (CID 109403602) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine is CCc1cnc(CN/C(=N\C)NCc2c(CC)nn(C)c2CC)s1.
What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
The InChIKey is QTHQLNNVRJMTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6S/c1-6-12-9-19-16(24-12)11-21-17(18-4)20-10-13-14(7-2)22-23(5)15(13)8-3/h9H,6-8,10-11H2,1-5H3,(H2,18,20,21).
What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine has a molecular weight of 348.52 g/mol, XLogP of 2.43, 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]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 109403602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).