2-[(5-bromothiophen-3-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide

C11H17BrIN3S — CID 119116585

IUPAC2-[(5-bromothiophen-3-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1csc(Br)c1)NC1CC1.I
InChIInChI=1S/C11H16BrN3S.HI/c1-2-13-11(15-9-3-4-9)14-6-8-5-10(12)16-7-8;/h5,7,9H,2-4,6H2,1H3,(H2,13,14,15);1H
InChIKeyLUZQHDFBXDUXJH-UHFFFAOYSA-N
MW430.15 g/mol
LogP3.35
Rot. Bonds4

About 2-[(5-bromothiophen-3-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide

2-[(5-bromothiophen-3-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide (PubChem CID 119116585) has the molecular formula C11H17BrIN3S and a molecular weight of 430.15 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-bromothiophen-3-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
PubChem CID119116585
Molecular FormulaC11H17BrIN3S
Molecular Weight430.15 g/mol
Exact Mass428.94
IUPAC Name2-[(5-bromothiophen-3-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1csc(Br)c1)NC1CC1.I
InChIInChI=1S/C11H16BrN3S.HI/c1-2-13-11(15-9-3-4-9)14-6-8-5-10(12)16-7-8;/h5,7,9H,2-4,6H2,1H3,(H2,13,14,15);1H
InChIKeyLUZQHDFBXDUXJH-UHFFFAOYSA-N
XLogP3.35
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.15
LogP ≤ 53.35
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-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
1-cyclopropyl-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110987779
2-[(5-bromothiophen-3-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
CID 119163270
2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110989487
2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988591
1-cyclopropyl-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110988653
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110988493
1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110988618
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887
4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110988661
1-cyclopropyl-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110988261

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-3-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(5-bromothiophen-3-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide (CID 119116585) is 2-[(5-bromothiophen-3-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(5-bromothiophen-3-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(5-bromothiophen-3-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1csc(Br)c1)NC1CC1.I.
What is the InChIKey of 2-[(5-bromothiophen-3-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide?
The InChIKey is LUZQHDFBXDUXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3S.HI/c1-2-13-11(15-9-3-4-9)14-6-8-5-10(12)16-7-8;/h5,7,9H,2-4,6H2,1H3,(H2,13,14,15);1H.
What are the key properties of 2-[(5-bromothiophen-3-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide?
2-[(5-bromothiophen-3-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide has a molecular weight of 430.15 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-3-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 119116585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).