2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide

C16H27BrIN3OS2 — CID 109440936

IUPAC2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)cs1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C16H26BrN3OS2.HI/c1-3-18-16(19-10-14-8-12(17)11-22-14)20-13-6-5-7-15(9-13)23(21)4-2;/h8,11,13,15H,3-7,9-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyMICFCLBMHCSAFM-UHFFFAOYSA-N
MW548.35 g/mol
LogP4.26
Rot. Bonds6

About 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide

2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (PubChem CID 109440936) has the molecular formula C16H27BrIN3OS2 and a molecular weight of 548.35 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
PubChem CID109440936
Molecular FormulaC16H27BrIN3OS2
Molecular Weight548.35 g/mol
Exact Mass546.98
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)cs1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C16H26BrN3OS2.HI/c1-3-18-16(19-10-14-8-12(17)11-22-14)20-13-6-5-7-15(9-13)23(21)4-2;/h8,11,13,15H,3-7,9-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyMICFCLBMHCSAFM-UHFFFAOYSA-N
XLogP4.26
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.35
LogP ≤ 54.26
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'}

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Related Compounds

2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438720
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109438585
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438670
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 109437875
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methoxy-5-methylphenyl)methyl]guanidine;hydroiodide
CID 109439098
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109437984
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 109439750
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440870
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440384

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (CID 109440936) is 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(Br)cs1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The InChIKey is MICFCLBMHCSAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3OS2.HI/c1-3-18-16(19-10-14-8-12(17)11-22-14)20-13-6-5-7-15(9-13)23(21)4-2;/h8,11,13,15H,3-7,9-10H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide has a molecular weight of 548.35 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 109440936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).