2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

C17H26BrN3O2S — CID 111143546

IUPAC2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(C)c1ccc(Br)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H26BrN3O2S/c1-4-19-16(21-15-9-10-24(22,23)11-15)20-12-17(2,3)13-5-7-14(18)8-6-13/h5-8,15H,4,9-12H2,1-3H3,(H2,19,20,21)
InChIKeyGJMQUCAIXVPMLQ-UHFFFAOYSA-N
MW416.39 g/mol
LogP2.47
Rot. Bonds5

About 2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (PubChem CID 111143546) has the molecular formula C17H26BrN3O2S and a molecular weight of 416.39 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
PubChem CID111143546
Molecular FormulaC17H26BrN3O2S
Molecular Weight416.39 g/mol
Exact Mass415.09
IUPAC Name2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(C)c1ccc(Br)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H26BrN3O2S/c1-4-19-16(21-15-9-10-24(22,23)11-15)20-12-17(2,3)13-5-7-14(18)8-6-13/h5-8,15H,4,9-12H2,1-3H3,(H2,19,20,21)
InChIKeyGJMQUCAIXVPMLQ-UHFFFAOYSA-N
XLogP2.47
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.47
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'}

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Related Compounds

2-[2-(4-bromophenyl)-2-methylpropyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190612
2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143237
2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140663
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111143651
2-[[1-(4-bromophenyl)cyclopentyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792323
2-[2-(4-tert-butylphenoxy)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111142115
N-(4-bromophenyl)-3-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]propanamide
CID 111141413
2-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140615
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 109464809
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111141149
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111140512

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The IUPAC name of 2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (CID 111143546) is 2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is CCN/C(=N\CC(C)(C)c1ccc(Br)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The InChIKey is GJMQUCAIXVPMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O2S/c1-4-19-16(21-15-9-10-24(22,23)11-15)20-12-17(2,3)13-5-7-14(18)8-6-13/h5-8,15H,4,9-12H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine has a molecular weight of 416.39 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is sourced from PubChem (CID 111143546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).