1-[2-(4-bromophenyl)cyclopropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide

C17H22BrIN4S — CID 111535709

IUPAC1-[2-(4-bromophenyl)cyclopropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NC2CC2c2ccc(Br)cc2)s1.I
InChIInChI=1S/C17H21BrN4S.HI/c1-3-13-9-20-16(23-13)10-21-17(19-2)22-15-8-14(15)11-4-6-12(18)7-5-11;/h4-7,9,14-15H,3,8,10H2,1-2H3,(H2,19,21,22);1H
InChIKeyWSHJFYWHOKPKMQ-UHFFFAOYSA-N
MW521.27 g/mol
LogP4.31
Rot. Bonds5

About 1-[2-(4-bromophenyl)cyclopropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(4-bromophenyl)cyclopropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111535709) has the molecular formula C17H22BrIN4S and a molecular weight of 521.27 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)cyclopropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)cyclopropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111535709
Molecular FormulaC17H22BrIN4S
Molecular Weight521.27 g/mol
Exact Mass519.98
IUPAC Name1-[2-(4-bromophenyl)cyclopropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NC2CC2c2ccc(Br)cc2)s1.I
InChIInChI=1S/C17H21BrN4S.HI/c1-3-13-9-20-16(23-13)10-21-17(19-2)22-15-8-14(15)11-4-6-12(18)7-5-11;/h4-7,9,14-15H,3,8,10H2,1-2H3,(H2,19,21,22);1H
InChIKeyWSHJFYWHOKPKMQ-UHFFFAOYSA-N
XLogP4.31
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.27
LogP ≤ 54.31
H-Bond Donors ≤ 52
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

1-cyclopentyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111495651
1-[2-(4-bromophenyl)cyclopropyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150909
1-(2,2-dimethylcyclopropyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 119139820
1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586448
1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952734
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111515364
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine
CID 110927984
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111533779
1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315851
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111513675
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-methylcyclohexyl)methyl]guanidine
CID 111535014

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111535709) is 1-[2-(4-bromophenyl)cyclopropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-bromophenyl)cyclopropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-bromophenyl)cyclopropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide is CCc1cnc(CN/C(=N\C)NC2CC2c2ccc(Br)cc2)s1.I.
What is the InChIKey of 1-[2-(4-bromophenyl)cyclopropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WSHJFYWHOKPKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4S.HI/c1-3-13-9-20-16(23-13)10-21-17(19-2)22-15-8-14(15)11-4-6-12(18)7-5-11;/h4-7,9,14-15H,3,8,10H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 1-[2-(4-bromophenyl)cyclopropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(4-bromophenyl)cyclopropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 521.27 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)cyclopropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111535709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).