1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C17H31IN4S — CID 111940680

IUPAC1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN(C)C1CCCCC1)NCc1ccsc1.I
InChIInChI=1S/C17H30N4S.HI/c1-18-17(20-13-15-9-12-22-14-15)19-10-6-11-21(2)16-7-4-3-5-8-16;/h9,12,14,16H,3-8,10-11,13H2,1-2H3,(H2,18,19,20);1H
InChIKeyIIGQQIMIEODLBJ-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.69
Rot. Bonds7

About 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111940680) has the molecular formula C17H31IN4S and a molecular weight of 450.43 g/mol. Its IUPAC name is 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111940680
Molecular FormulaC17H31IN4S
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC Name1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN(C)C1CCCCC1)NCc1ccsc1.I
InChIInChI=1S/C17H30N4S.HI/c1-18-17(20-13-15-9-12-22-14-15)19-10-6-11-21(2)16-7-4-3-5-8-16;/h9,12,14,16H,3-8,10-11,13H2,1-2H3,(H2,18,19,20);1H
InChIKeyIIGQQIMIEODLBJ-UHFFFAOYSA-N
XLogP3.69
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
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-[cyclohexyl(methyl)amino]propyl]-2-methyl-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-[3-(dimethylamino)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940580
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376971
4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874688
1-(3-cyclopentyloxypropyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941394
1-[3-[cyclohexyl(methyl)amino]propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111202245
1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111575224
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227628
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941144
1-[4-(diethylamino)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111938912
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941146
1-cyclopentyl-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 110989877
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111653157

Frequently Asked Questions

What is the IUPAC name of 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111940680) is 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCCN(C)C1CCCCC1)NCc1ccsc1.I.
What is the InChIKey of 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is IIGQQIMIEODLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S.HI/c1-18-17(20-13-15-9-12-22-14-15)19-10-6-11-21(2)16-7-4-3-5-8-16;/h9,12,14,16H,3-8,10-11,13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 450.43 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111940680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).