1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide

C13H21BrIN3S — CID 111465606

IUPAC1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCC(C)(C)Sc1ccc(Br)cc1.I
InChIInChI=1S/C13H20BrN3S.HI/c1-13(2,9-17-12(15-3)16-4)18-11-7-5-10(14)6-8-11;/h5-8H,9H2,1-4H3,(H2,15,16,17);1H
InChIKeyUIFGNENRCKFYLU-UHFFFAOYSA-N
MW458.21 g/mol
LogP3.73
Rot. Bonds4

About 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide

1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide (PubChem CID 111465606) has the molecular formula C13H21BrIN3S and a molecular weight of 458.21 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
PubChem CID111465606
Molecular FormulaC13H21BrIN3S
Molecular Weight458.21 g/mol
Exact Mass456.97
IUPAC Name1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCC(C)(C)Sc1ccc(Br)cc1.I
InChIInChI=1S/C13H20BrN3S.HI/c1-13(2,9-17-12(15-3)16-4)18-11-7-5-10(14)6-8-11;/h5-8H,9H2,1-4H3,(H2,15,16,17);1H
InChIKeyUIFGNENRCKFYLU-UHFFFAOYSA-N
XLogP3.73
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.21
LogP ≤ 53.73
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111527756
1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine
CID 110920080
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111494168
4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111527716
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111527719
1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111977591
2-[[[[2-(4-bromophenyl)sulfanyl-2-methylpropyl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544622
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111527776
3-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381441
N-[2-[[N'-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111527736
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610374
1-[2-(4-chlorophenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 110920824

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide (CID 111465606) is 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide is C/N=C(\NC)NCC(C)(C)Sc1ccc(Br)cc1.I.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide?
The InChIKey is UIFGNENRCKFYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3S.HI/c1-13(2,9-17-12(15-3)16-4)18-11-7-5-10(14)6-8-11;/h5-8H,9H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide?
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide has a molecular weight of 458.21 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111465606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).