3-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C18H29BrIN3OS — CID 109381441

IUPAC3-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)(C)Sc1ccc(Br)cc1)N(C)CC1CCOC1.I
InChIInChI=1S/C18H28BrN3OS.HI/c1-18(2,24-16-7-5-15(19)6-8-16)13-21-17(20-3)22(4)11-14-9-10-23-12-14;/h5-8,14H,9-13H2,1-4H3,(H,20,21);1H
InChIKeyXQRUGBMDQJVAEO-UHFFFAOYSA-N
MW542.33 g/mol
LogP4.48
Rot. Bonds6

About 3-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109381441) has the molecular formula C18H29BrIN3OS and a molecular weight of 542.33 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109381441
Molecular FormulaC18H29BrIN3OS
Molecular Weight542.33 g/mol
Exact Mass541.03
IUPAC Name3-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)(C)Sc1ccc(Br)cc1)N(C)CC1CCOC1.I
InChIInChI=1S/C18H28BrN3OS.HI/c1-18(2,24-16-7-5-15(19)6-8-16)13-21-17(20-3)22(4)11-14-9-10-23-12-14;/h5-8,14H,9-13H2,1-4H3,(H,20,21);1H
InChIKeyXQRUGBMDQJVAEO-UHFFFAOYSA-N
XLogP4.48
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.33
LogP ≤ 54.48
H-Bond Donors ≤ 51
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

3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381413
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386506
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
CID 86777646
3-[2-(3-methoxyphenyl)-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381367
3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384532
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386507
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382973
3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381421
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 109382355
1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385180
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 109384582
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 109383025

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109381441) is 3-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCC(C)(C)Sc1ccc(Br)cc1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is XQRUGBMDQJVAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN3OS.HI/c1-18(2,24-16-7-5-15(19)6-8-16)13-21-17(20-3)22(4)11-14-9-10-23-12-14;/h5-8,14H,9-13H2,1-4H3,(H,20,21);1H.
What are the key properties of 3-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 542.33 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109381441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).