1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C17H24IN3S — CID 111245284

IUPAC1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCc1ccc(C)s1.I
InChIInChI=1S/C17H23N3S.HI/c1-4-18-17(20-12-16-10-7-14(3)21-16)19-11-15-8-5-13(2)6-9-15;/h5-10H,4,11-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyFCKZIDRQYLJWEZ-UHFFFAOYSA-N
MW429.37 g/mol
LogP4.24
Rot. Bonds5

About 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111245284) has the molecular formula C17H24IN3S and a molecular weight of 429.37 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111245284
Molecular FormulaC17H24IN3S
Molecular Weight429.37 g/mol
Exact Mass429.07
IUPAC Name1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCc1ccc(C)s1.I
InChIInChI=1S/C17H23N3S.HI/c1-4-18-17(20-12-16-10-7-14(3)21-16)19-11-15-8-5-13(2)6-9-15;/h5-10H,4,11-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyFCKZIDRQYLJWEZ-UHFFFAOYSA-N
XLogP4.24
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 54.24
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 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]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-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898154
ethyl 4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111899008
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898616
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111898456
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899230
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897862
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897524
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183329
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231518
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898044
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111901586
N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111897870

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111245284) is 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1)NCc1ccc(C)s1.I.
What is the InChIKey of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is FCKZIDRQYLJWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S.HI/c1-4-18-17(20-12-16-10-7-14(3)21-16)19-11-15-8-5-13(2)6-9-15;/h5-10H,4,11-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 429.37 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111245284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).