1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide

C17H28IN5S — CID 111278082

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)NCCCn2nc(C)cc2C)s1.I
InChIInChI=1S/C17H27N5S.HI/c1-5-15-7-8-16(23-15)12-20-17(18-4)19-9-6-10-22-14(3)11-13(2)21-22;/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,18,19,20);1H
InChIKeyGTLXUNFMUSTNMC-UHFFFAOYSA-N
MW461.42 g/mol
LogP3.50
Rot. Bonds7

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111278082) has the molecular formula C17H28IN5S and a molecular weight of 461.42 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111278082
Molecular FormulaC17H28IN5S
Molecular Weight461.42 g/mol
Exact Mass461.11
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)NCCCn2nc(C)cc2C)s1.I
InChIInChI=1S/C17H27N5S.HI/c1-5-15-7-8-16(23-15)12-20-17(18-4)19-9-6-10-22-14(3)11-13(2)21-22;/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,18,19,20);1H
InChIKeyGTLXUNFMUSTNMC-UHFFFAOYSA-N
XLogP3.50
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 53.50
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111278789
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111279114
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111279411
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280271
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135944
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111278778
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111279158
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111280033
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111278820
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111278042

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111278082) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide is CCc1ccc(CN/C(=N\C)NCCCn2nc(C)cc2C)s1.I.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is GTLXUNFMUSTNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5S.HI/c1-5-15-7-8-16(23-15)12-20-17(18-4)19-9-6-10-22-14(3)11-13(2)21-22;/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 461.42 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111278082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).