1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine

C17H22BrF2N5S — CID 111527719

IUPAC1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1nccn1C(F)F)NCC(C)(C)Sc1ccc(Br)cc1
InChIInChI=1S/C17H22BrF2N5S/c1-17(2,26-13-6-4-12(18)5-7-13)11-24-16(21-3)23-10-14-22-8-9-25(14)15(19)20/h4-9,15H,10-11H2,1-3H3,(H2,21,23,24)
InChIKeyHMJQIIMBPVJMAY-UHFFFAOYSA-N
MW446.37 g/mol
LogP4.28
Rot. Bonds7

About 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine

1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine (PubChem CID 111527719) has the molecular formula C17H22BrF2N5S and a molecular weight of 446.37 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
PubChem CID111527719
Molecular FormulaC17H22BrF2N5S
Molecular Weight446.37 g/mol
Exact Mass445.07
IUPAC Name1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1nccn1C(F)F)NCC(C)(C)Sc1ccc(Br)cc1
InChIInChI=1S/C17H22BrF2N5S/c1-17(2,26-13-6-4-12(18)5-7-13)11-24-16(21-3)23-10-14-22-8-9-25(14)15(19)20/h4-9,15H,10-11H2,1-3H3,(H2,21,23,24)
InChIKeyHMJQIIMBPVJMAY-UHFFFAOYSA-N
XLogP4.28
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111494168
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111624893
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 111465606
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315173
1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111892000
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111357170
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360209
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939037
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-nonylguanidine
CID 111386127
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193680
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111527756
1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111198129

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine (CID 111527719) is 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine is C/N=C(\NCc1nccn1C(F)F)NCC(C)(C)Sc1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
The InChIKey is HMJQIIMBPVJMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrF2N5S/c1-17(2,26-13-6-4-12(18)5-7-13)11-24-16(21-3)23-10-14-22-8-9-25(14)15(19)20/h4-9,15H,10-11H2,1-3H3,(H2,21,23,24).
What are the key properties of 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine has a molecular weight of 446.37 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111527719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).