1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide

C17H24BrIN4OS — CID 111555136

IUPAC1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)NCC(C)Sc1ccc(Br)cc1.I
InChIInChI=1S/C17H23BrN4OS.HI/c1-11(24-15-7-5-14(18)6-8-15)9-20-17(19-4)21-10-16-22-12(2)13(3)23-16;/h5-8,11H,9-10H2,1-4H3,(H2,19,20,21);1H
InChIKeyPORCNMGRYWLOSY-UHFFFAOYSA-N
MW539.28 g/mol
LogP4.52
Rot. Bonds6

About 1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111555136) has the molecular formula C17H24BrIN4OS and a molecular weight of 539.28 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111555136
Molecular FormulaC17H24BrIN4OS
Molecular Weight539.28 g/mol
Exact Mass537.99
IUPAC Name1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)NCC(C)Sc1ccc(Br)cc1.I
InChIInChI=1S/C17H23BrN4OS.HI/c1-11(24-15-7-5-14(18)6-8-15)9-20-17(19-4)21-10-16-22-12(2)13(3)23-16;/h5-8,11H,9-10H2,1-4H3,(H2,19,20,21);1H
InChIKeyPORCNMGRYWLOSY-UHFFFAOYSA-N
XLogP4.52
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.28
LogP ≤ 54.52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111555098
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342821
1-[2-(4-bromophenoxy)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109432241
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 109430696
1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109430767
1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109432186
1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 111112035
1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111555124
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111678594
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111987252
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111372070
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 109431766

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111555136) is 1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1nc(C)c(C)o1)NCC(C)Sc1ccc(Br)cc1.I.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is PORCNMGRYWLOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4OS.HI/c1-11(24-15-7-5-14(18)6-8-15)9-20-17(19-4)21-10-16-22-12(2)13(3)23-16;/h5-8,11H,9-10H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 539.28 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111555136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).