1-[2-(2-bromophenyl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

C20H32BrN3OS — CID 109441057

IUPAC1-[2-(2-bromophenyl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(C)(C)c2ccccc2Br)C1
InChIInChI=1S/C20H32BrN3OS/c1-5-26(25)16-10-8-9-15(13-16)24-19(22-4)23-14-20(2,3)17-11-6-7-12-18(17)21/h6-7,11-12,15-16H,5,8-10,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyYAMQDFCMNKPIEJ-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.97
Rot. Bonds6

About 1-[2-(2-bromophenyl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

1-[2-(2-bromophenyl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (PubChem CID 109441057) has the molecular formula C20H32BrN3OS and a molecular weight of 442.47 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
PubChem CID109441057
Molecular FormulaC20H32BrN3OS
Molecular Weight442.47 g/mol
Exact Mass441.14
IUPAC Name1-[2-(2-bromophenyl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(C)(C)c2ccccc2Br)C1
InChIInChI=1S/C20H32BrN3OS/c1-5-26(25)16-10-8-9-15(13-16)24-19(22-4)23-14-20(2,3)17-11-6-7-12-18(17)21/h6-7,11-12,15-16H,5,8-10,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyYAMQDFCMNKPIEJ-UHFFFAOYSA-N
XLogP3.97
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.97
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'}

Analyze 1-[2-(2-bromophenyl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine 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-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine
CID 109440215
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 109437433
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440194
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439562
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 109437595
1-[2-(2-chlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436859
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042
1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440539
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenoxypropyl)guanidine
CID 109438161
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
CID 109437020

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The IUPAC name of 1-[2-(2-bromophenyl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (CID 109441057) is 1-[2-(2-bromophenyl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-bromophenyl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(2-bromophenyl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is CCS(=O)C1CCCC(N/C(=N/C)NCC(C)(C)c2ccccc2Br)C1.
What is the InChIKey of 1-[2-(2-bromophenyl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The InChIKey is YAMQDFCMNKPIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrN3OS/c1-5-26(25)16-10-8-9-15(13-16)24-19(22-4)23-14-20(2,3)17-11-6-7-12-18(17)21/h6-7,11-12,15-16H,5,8-10,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(2-bromophenyl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
1-[2-(2-bromophenyl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine has a molecular weight of 442.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is sourced from PubChem (CID 109441057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).