1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C19H32IN5S — CID 109403771

IUPAC1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N/C)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C19H31N5S.HI/c1-7-15-14(16(8-2)24(6)23-15)12-21-18(20-5)22-13-19(3,4)17-10-9-11-25-17;/h9-11H,7-8,12-13H2,1-6H3,(H2,20,21,22);1H
InChIKeyZXLWLHYCNFFUTI-UHFFFAOYSA-N
MW489.47 g/mol
LogP3.87
Rot. Bonds7

About 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 109403771) has the molecular formula C19H32IN5S and a molecular weight of 489.47 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID109403771
Molecular FormulaC19H32IN5S
Molecular Weight489.47 g/mol
Exact Mass489.14
IUPAC Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N/C)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C19H31N5S.HI/c1-7-15-14(16(8-2)24(6)23-15)12-21-18(20-5)22-13-19(3,4)17-10-9-11-25-17;/h9-11H,7-8,12-13H2,1-6H3,(H2,20,21,22);1H
InChIKeyZXLWLHYCNFFUTI-UHFFFAOYSA-N
XLogP3.87
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109401030
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine
CID 109402545
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-methylphenyl)methyl]guanidine;hydroiodide
CID 109402720
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111582067
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 109401154
1-[(2-chlorophenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 109401386
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-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 109407217
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-phenylethyl)guanidine
CID 109401155
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111582712

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 109403771) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCc1nn(C)c(CC)c1CN/C(=N/C)NCC(C)(C)c1cccs1.I.
What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is ZXLWLHYCNFFUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5S.HI/c1-7-15-14(16(8-2)24(6)23-15)12-21-18(20-5)22-13-19(3,4)17-10-9-11-25-17;/h9-11H,7-8,12-13H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 489.47 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109403771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).