1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

C15H25BrIN3OS2 — CID 109439562

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(Br)s2)C1.I
InChIInChI=1S/C15H24BrN3OS2.HI/c1-3-22(20)13-6-4-5-11(9-13)19-15(17-2)18-10-12-7-8-14(16)21-12;/h7-8,11,13H,3-6,9-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyAMJOFRMXTXGOLL-UHFFFAOYSA-N
MW534.33 g/mol
LogP3.87
Rot. Bonds5

About 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (PubChem CID 109439562) has the molecular formula C15H25BrIN3OS2 and a molecular weight of 534.33 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
PubChem CID109439562
Molecular FormulaC15H25BrIN3OS2
Molecular Weight534.33 g/mol
Exact Mass532.97
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(Br)s2)C1.I
InChIInChI=1S/C15H24BrN3OS2.HI/c1-3-22(20)13-6-4-5-11(9-13)19-15(17-2)18-10-12-7-8-14(16)21-12;/h7-8,11,13H,3-6,9-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyAMJOFRMXTXGOLL-UHFFFAOYSA-N
XLogP3.87
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.33
LogP ≤ 53.87
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'}

Analyze 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;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-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]guanidine;hydroiodide
CID 109439418
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 109436771
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 109439671
1-(3-ethylsulfinylcyclohexyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 109438806
1-[(2,4-dimethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109441280
1-(3-ethylsulfinylcyclohexyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109437024
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 109437700
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 109441236
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 109438271
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445
1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439503

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (CID 109439562) is 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(Br)s2)C1.I.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The InChIKey is AMJOFRMXTXGOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3OS2.HI/c1-3-22(20)13-6-4-5-11(9-13)19-15(17-2)18-10-12-7-8-14(16)21-12;/h7-8,11,13H,3-6,9-10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide has a molecular weight of 534.33 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109439562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).