2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide

C18H31IN6S — CID 109404086

IUPAC2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)NCc1sc(C)nc1C.I
InChIInChI=1S/C18H30N6S.HI/c1-7-15-14(16(8-2)24(6)23-15)10-20-18(19-9-3)21-11-17-12(4)22-13(5)25-17;/h7-11H2,1-6H3,(H2,19,20,21);1H
InChIKeyOUCMBAWQXQRKED-UHFFFAOYSA-N
MW490.46 g/mol
LogP3.49
Rot. Bonds7

About 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 109404086) has the molecular formula C18H31IN6S and a molecular weight of 490.46 g/mol. Its IUPAC name is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID109404086
Molecular FormulaC18H31IN6S
Molecular Weight490.46 g/mol
Exact Mass490.14
IUPAC Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)NCc1sc(C)nc1C.I
InChIInChI=1S/C18H30N6S.HI/c1-7-15-14(16(8-2)24(6)23-15)10-20-18(19-9-3)21-11-17-12(4)22-13(5)25-17;/h7-11H2,1-6H3,(H2,19,20,21);1H
InChIKeyOUCMBAWQXQRKED-UHFFFAOYSA-N
XLogP3.49
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.49
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 109400756
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 109401316
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 109401750
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 109404000
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109401444
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 109407151
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine
CID 91646274
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 109404352
2-[(5-bromothiophen-3-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
CID 119163270
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 109401055
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine
CID 109404545
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 109404138

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide (CID 109404086) is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1c(CC)nn(C)c1CC)NCc1sc(C)nc1C.I.
What is the InChIKey of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is OUCMBAWQXQRKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6S.HI/c1-7-15-14(16(8-2)24(6)23-15)10-20-18(19-9-3)21-11-17-12(4)22-13(5)25-17;/h7-11H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide?
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 490.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109404086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).