2-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C17H24IN3S — CID 111367956

IUPAC2-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCC(CN/C(=N/C)NCc1ccsc1)c1ccccc1.I
InChIInChI=1S/C17H23N3S.HI/c1-3-15(16-7-5-4-6-8-16)12-20-17(18-2)19-11-14-9-10-21-13-14;/h4-10,13,15H,3,11-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyZIZXHLPDKWSHQQ-UHFFFAOYSA-N
MW429.37 g/mol
LogP4.22
Rot. Bonds6

About 2-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

2-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111367956) has the molecular formula C17H24IN3S and a molecular weight of 429.37 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111367956
Molecular FormulaC17H24IN3S
Molecular Weight429.37 g/mol
Exact Mass429.07
IUPAC Name2-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCC(CN/C(=N/C)NCc1ccsc1)c1ccccc1.I
InChIInChI=1S/C17H23N3S.HI/c1-3-15(16-7-5-4-6-8-16)12-20-17(18-2)19-11-14-9-10-21-13-14;/h4-10,13,15H,3,11-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyZIZXHLPDKWSHQQ-UHFFFAOYSA-N
XLogP4.22
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze 2-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111875760
2-methyl-1-(2-phenoxybutyl)-3-(thiophen-3-ylmethyl)guanidine
CID 111560698
1-[(2-ethylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111635808
2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940982
N-(2-phenylbutyl)-3-thiophen-3-ylpropanamide
CID 78801224
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111938865
1-butan-2-yl-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 110943272
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939983
2-methyl-1-(pyridin-2-ylmethyl)-3-(thiophen-3-ylmethyl)guanidine
CID 110967834
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111718990
2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111928493
2-methyl-1-prop-2-ynyl-3-(thiophen-3-ylmethyl)guanidine
CID 111849920

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111367956) is 2-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCC(CN/C(=N/C)NCc1ccsc1)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is ZIZXHLPDKWSHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S.HI/c1-3-15(16-7-5-4-6-8-16)12-20-17(18-2)19-11-14-9-10-21-13-14;/h4-10,13,15H,3,11-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
2-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 429.37 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111367956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).