1-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide

C17H24IN3OS — CID 111967188

IUPAC1-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCc1ccc(-c2ccc(OC)cc2)s1.I
InChIInChI=1S/C17H23N3OS.HI/c1-4-11-19-17(18-2)20-12-15-9-10-16(22-15)13-5-7-14(21-3)8-6-13;/h5-10H,4,11-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyNCEXRFTVLLUWKN-UHFFFAOYSA-N
MW445.37 g/mol
LogP4.12
Rot. Bonds6

About 1-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide

1-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide (PubChem CID 111967188) has the molecular formula C17H24IN3OS and a molecular weight of 445.37 g/mol. Its IUPAC name is 1-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
PubChem CID111967188
Molecular FormulaC17H24IN3OS
Molecular Weight445.37 g/mol
Exact Mass445.07
IUPAC Name1-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCc1ccc(-c2ccc(OC)cc2)s1.I
InChIInChI=1S/C17H23N3OS.HI/c1-4-11-19-17(18-2)20-12-15-9-10-16(22-15)13-5-7-14(21-3)8-6-13;/h5-10H,4,11-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyNCEXRFTVLLUWKN-UHFFFAOYSA-N
XLogP4.12
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-methoxyethyl)-3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine
CID 111966555
N-tert-butyl-2-[[N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111967817
2-ethyl-5-(4-methoxyphenyl)thiophene
CID 21064460
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227678
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675
2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]pentanamide
CID 119342011
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794026
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227214
1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111238792
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine
CID 111794027
1-(2-butoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957913
1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339154

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide?
The IUPAC name of 1-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide (CID 111967188) is 1-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCc1ccc(-c2ccc(OC)cc2)s1.I.
What is the InChIKey of 1-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide?
The InChIKey is NCEXRFTVLLUWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS.HI/c1-4-11-19-17(18-2)20-12-15-9-10-16(22-15)13-5-7-14(21-3)8-6-13;/h5-10H,4,11-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide?
1-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide has a molecular weight of 445.37 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111967188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).