2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide

C18H26IN3OS — CID 111892342

IUPAC2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCOc1cccc(CN/C(=N/C)NCc2sccc2C)c1.I
InChIInChI=1S/C18H25N3OS.HI/c1-4-9-22-16-7-5-6-15(11-16)12-20-18(19-3)21-13-17-14(2)8-10-23-17;/h5-8,10-11H,4,9,12-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyUDSZYJUAGUCCNQ-UHFFFAOYSA-N
MW459.40 g/mol
LogP4.33
Rot. Bonds7

About 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111892342) has the molecular formula C18H26IN3OS and a molecular weight of 459.40 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111892342
Molecular FormulaC18H26IN3OS
Molecular Weight459.40 g/mol
Exact Mass459.08
IUPAC Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCOc1cccc(CN/C(=N/C)NCc2sccc2C)c1.I
InChIInChI=1S/C18H25N3OS.HI/c1-4-9-22-16-7-5-6-15(11-16)12-20-18(19-3)21-13-17-14(2)8-10-23-17;/h5-8,10-11H,4,9,12-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyUDSZYJUAGUCCNQ-UHFFFAOYSA-N
XLogP4.33
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 54.33
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-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111250672
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111366866
1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111883471
2-methyl-1-[(3-propoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968880
N-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111892602
2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 110980915
2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471948
1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893146
N,N-dimethyl-4-[[[N'-methyl-N-[(3-propoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872780
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111892506
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111845933
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893619

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide (CID 111892342) is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide is CCCOc1cccc(CN/C(=N/C)NCc2sccc2C)c1.I.
What is the InChIKey of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is UDSZYJUAGUCCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS.HI/c1-4-9-22-16-7-5-6-15(11-16)12-20-18(19-3)21-13-17-14(2)8-10-23-17;/h5-8,10-11H,4,9,12-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 459.40 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111892342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).