2-[(5-bromothiophen-2-yl)methyl]-1-butylguanidine;hydroiodide

C10H17BrIN3S — CID 111066948

IUPAC2-[(5-bromothiophen-2-yl)methyl]-1-butylguanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1ccc(Br)s1.I
InChIInChI=1S/C10H16BrN3S.HI/c1-2-3-6-13-10(12)14-7-8-4-5-9(11)15-8;/h4-5H,2-3,6-7H2,1H3,(H3,12,13,14);1H
InChIKeyQGQIZHIWDOTBJV-UHFFFAOYSA-N
MW418.14 g/mol
LogP3.33
Rot. Bonds5

About 2-[(5-bromothiophen-2-yl)methyl]-1-butylguanidine;hydroiodide

2-[(5-bromothiophen-2-yl)methyl]-1-butylguanidine;hydroiodide (PubChem CID 111066948) has the molecular formula C10H17BrIN3S and a molecular weight of 418.14 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-1-butylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-1-butylguanidine;hydroiodide
PubChem CID111066948
Molecular FormulaC10H17BrIN3S
Molecular Weight418.14 g/mol
Exact Mass416.94
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-1-butylguanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1ccc(Br)s1.I
InChIInChI=1S/C10H16BrN3S.HI/c1-2-3-6-13-10(12)14-7-8-4-5-9(11)15-8;/h4-5H,2-3,6-7H2,1H3,(H3,12,13,14);1H
InChIKeyQGQIZHIWDOTBJV-UHFFFAOYSA-N
XLogP3.33
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.14
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-[(5-bromothiophen-2-yl)methyl]-1-tert-butylguanidine;hydroiodide
CID 110912219
1-(3-ethoxypropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111046016
1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111038573
2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111066995
1-butyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111817445
2-[(5-bromothiophen-2-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 111066974
1-butyl-2-[[4-(dimethylamino)phenyl]methyl]guanidine;hydroiodide
CID 111033123
1-butyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111053813
2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-octylguanidine
CID 111822130
1-butyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111023230
2-[(5-ethylthiophen-2-yl)methyl]-1-hydroxyguanidine
CID 106015829
4-[[[amino(butylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048357

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-1-butylguanidine;hydroiodide?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-1-butylguanidine;hydroiodide (CID 111066948) is 2-[(5-bromothiophen-2-yl)methyl]-1-butylguanidine;hydroiodide.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-1-butylguanidine;hydroiodide?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-1-butylguanidine;hydroiodide is CCCCN/C(N)=N/Cc1ccc(Br)s1.I.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-1-butylguanidine;hydroiodide?
The InChIKey is QGQIZHIWDOTBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3S.HI/c1-2-3-6-13-10(12)14-7-8-4-5-9(11)15-8;/h4-5H,2-3,6-7H2,1H3,(H3,12,13,14);1H.
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-1-butylguanidine;hydroiodide?
2-[(5-bromothiophen-2-yl)methyl]-1-butylguanidine;hydroiodide has a molecular weight of 418.14 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl]-1-butylguanidine;hydroiodide is sourced from PubChem (CID 111066948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).