1-[(4-bromothiophen-2-yl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide

C12H15BrIN3OS — CID 119151262

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccoc1)NCc1cc(Br)cs1.I
InChIInChI=1S/C12H14BrN3OS.HI/c1-14-12(15-5-9-2-3-17-7-9)16-6-11-4-10(13)8-18-11;/h2-4,7-8H,5-6H2,1H3,(H2,14,15,16);1H
InChIKeyQSKOBWNFXLYYKB-UHFFFAOYSA-N
MW456.15 g/mol
LogP3.59
Rot. Bonds4

About 1-[(4-bromothiophen-2-yl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide

1-[(4-bromothiophen-2-yl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 119151262) has the molecular formula C12H15BrIN3OS and a molecular weight of 456.15 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
PubChem CID119151262
Molecular FormulaC12H15BrIN3OS
Molecular Weight456.15 g/mol
Exact Mass454.92
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccoc1)NCc1cc(Br)cs1.I
InChIInChI=1S/C12H14BrN3OS.HI/c1-14-12(15-5-9-2-3-17-7-9)16-6-11-4-10(13)8-18-11;/h2-4,7-8H,5-6H2,1H3,(H2,14,15,16);1H
InChIKeyQSKOBWNFXLYYKB-UHFFFAOYSA-N
XLogP3.59
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.15
LogP ≤ 53.59
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-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941325
1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181495
4-[[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872798
1-(2-bromoprop-2-enyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 119151152
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979034
1-(2-chloroprop-2-enyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 119141140
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474037
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591990
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002485
1-[(4-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223556
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953185
1-[2-(furan-2-yl)-2-hydroxypropyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 119141862

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide (CID 119151262) is 1-[(4-bromothiophen-2-yl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccoc1)NCc1cc(Br)cs1.I.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is QSKOBWNFXLYYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS.HI/c1-14-12(15-5-9-2-3-17-7-9)16-6-11-4-10(13)8-18-11;/h2-4,7-8H,5-6H2,1H3,(H2,14,15,16);1H.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide?
1-[(4-bromothiophen-2-yl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 456.15 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119151262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).