1-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C16H19BrIN3S — CID 120666001

IUPAC1-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCc1cccs1)N[C@@H]1C[C@H]1c1ccccc1Br
InChIInChI=1S/C16H18BrN3S.HI/c17-14-6-2-1-5-12(14)13-10-15(13)20-16(18)19-8-7-11-4-3-9-21-11;/h1-6,9,13,15H,7-8,10H2,(H3,18,19,20);1H/t13-,15+;/m0./s1
InChIKeyJXUWJMDUXFAMSW-NQQJLSKUSA-N
MW492.22 g/mol
LogP4.13
Rot. Bonds5

About 1-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 120666001) has the molecular formula C16H19BrIN3S and a molecular weight of 492.22 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID120666001
Molecular FormulaC16H19BrIN3S
Molecular Weight492.22 g/mol
Exact Mass490.95
IUPAC Name1-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCc1cccs1)N[C@@H]1C[C@H]1c1ccccc1Br
InChIInChI=1S/C16H18BrN3S.HI/c17-14-6-2-1-5-12(14)13-10-15(13)20-16(18)19-8-7-11-4-3-9-21-11;/h1-6,9,13,15H,7-8,10H2,(H3,18,19,20);1H/t13-,15+;/m0./s1
InChIKeyJXUWJMDUXFAMSW-NQQJLSKUSA-N
XLogP4.13
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.22
LogP ≤ 54.13
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-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 120606094
1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 120671462
1-[(1R,2S)-2-cyclopropylcyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 120666065
1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-thiophen-2-ylethyl)guanidine
CID 119164356
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
CID 111818931
3-(2-bromophenyl)-N-(2-thiophen-2-ylethyl)cyclobutan-1-amine
CID 43633671
2-(2-methoxyethyl)-1-[2-(2-methylphenyl)cyclopropyl]guanidine
CID 111456517
1-[2-(2-chlorophenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111044377
2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111774301
methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111063902
1-(2-methoxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine
CID 111030682
2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111043298

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 120666001) is 1-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is I.N/C(=N\CCc1cccs1)N[C@@H]1C[C@H]1c1ccccc1Br.
What is the InChIKey of 1-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is JXUWJMDUXFAMSW-NQQJLSKUSA-N. The full InChI is InChI=1S/C16H18BrN3S.HI/c17-14-6-2-1-5-12(14)13-10-15(13)20-16(18)19-8-7-11-4-3-9-21-11;/h1-6,9,13,15H,7-8,10H2,(H3,18,19,20);1H/t13-,15+;/m0./s1.
What are the key properties of 1-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 492.22 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 120666001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).