1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C17H25IN4S — CID 111939426

IUPAC1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCCCNc1ccccc1.I
InChIInChI=1S/C17H24N4S.HI/c1-2-18-17(21-13-15-9-12-22-14-15)20-11-6-10-19-16-7-4-3-5-8-16;/h3-5,7-9,12,14,19H,2,6,10-11,13H2,1H3,(H2,18,20,21);1H
InChIKeyNESIJCRMGACYNC-UHFFFAOYSA-N
MW444.39 g/mol
LogP3.92
Rot. Bonds8

About 1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111939426) has the molecular formula C17H25IN4S and a molecular weight of 444.39 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111939426
Molecular FormulaC17H25IN4S
Molecular Weight444.39 g/mol
Exact Mass444.08
IUPAC Name1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCCCNc1ccccc1.I
InChIInChI=1S/C17H24N4S.HI/c1-2-18-17(21-13-15-9-12-22-14-15)20-11-6-10-19-16-7-4-3-5-8-16;/h3-5,7-9,12,14,19H,2,6,10-11,13H2,1H3,(H2,18,20,21);1H
InChIKeyNESIJCRMGACYNC-UHFFFAOYSA-N
XLogP3.92
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze 1-(3-anilinopropyl)-3-ethyl-2-(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-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111135395
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939100
1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111939903
tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 111887439
1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376808
1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 110964445
methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 111938946
1-[2-(diethylamino)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941186
1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111343647
1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111000522
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940904

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111939426) is 1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCCCNc1ccccc1.I.
What is the InChIKey of 1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is NESIJCRMGACYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S.HI/c1-2-18-17(21-13-15-9-12-22-14-15)20-11-6-10-19-16-7-4-3-5-8-16;/h3-5,7-9,12,14,19H,2,6,10-11,13H2,1H3,(H2,18,20,21);1H.
What are the key properties of 1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 444.39 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111939426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).