2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,1-diethylguanidine;hydroiodide

C15H25BrIN3S — CID 111821435

IUPAC2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC(C)(C)Sc1ccc(Br)cc1.I
InChIInChI=1S/C15H24BrN3S.HI/c1-5-19(6-2)14(17)18-11-15(3,4)20-13-9-7-12(16)8-10-13;/h7-10H,5-6,11H2,1-4H3,(H2,17,18);1H
InChIKeyFBCOXEFSFCIKIM-UHFFFAOYSA-N
MW486.26 g/mol
LogP4.59
Rot. Bonds6

About 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,1-diethylguanidine;hydroiodide

2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,1-diethylguanidine;hydroiodide (PubChem CID 111821435) has the molecular formula C15H25BrIN3S and a molecular weight of 486.26 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,1-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,1-diethylguanidine;hydroiodide
PubChem CID111821435
Molecular FormulaC15H25BrIN3S
Molecular Weight486.26 g/mol
Exact Mass485.00
IUPAC Name2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC(C)(C)Sc1ccc(Br)cc1.I
InChIInChI=1S/C15H24BrN3S.HI/c1-5-19(6-2)14(17)18-11-15(3,4)20-13-9-7-12(16)8-10-13;/h7-10H,5-6,11H2,1-4H3,(H2,17,18);1H
InChIKeyFBCOXEFSFCIKIM-UHFFFAOYSA-N
XLogP4.59
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.26
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[2-[[N'-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111527736
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111097268
1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111079356
2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111527747
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 111465606
1,1-diethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823890
2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111045461
1,1-diethyl-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine;hydroiodide
CID 111811915
2-[(3-bromophenyl)methyl]-1,1-diethylguanidine
CID 111044516
2-[1-(4-bromophenyl)prop-2-ynyl]-1,1-diethylguanidine
CID 122096876
1,1-diethyl-2-(2-phenylsulfanylethyl)guanidine
CID 111033060
2-[2-(5-bromothiophen-2-yl)ethyl]-1,1-diethylguanidine
CID 111039489

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,1-diethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,1-diethylguanidine;hydroiodide (CID 111821435) is 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,1-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,1-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,1-diethylguanidine;hydroiodide is CCN(CC)/C(N)=N/CC(C)(C)Sc1ccc(Br)cc1.I.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,1-diethylguanidine;hydroiodide?
The InChIKey is FBCOXEFSFCIKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3S.HI/c1-5-19(6-2)14(17)18-11-15(3,4)20-13-9-7-12(16)8-10-13;/h7-10H,5-6,11H2,1-4H3,(H2,17,18);1H.
What are the key properties of 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,1-diethylguanidine;hydroiodide?
2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,1-diethylguanidine;hydroiodide has a molecular weight of 486.26 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,1-diethylguanidine;hydroiodide is sourced from PubChem (CID 111821435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).