1-[(4-bromothiophen-2-yl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

C15H20BrN3O2S — CID 111398573

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCc1cc(Br)cs1
InChIInChI=1S/C15H20BrN3O2S/c1-17-15(19-9-14-8-12(16)11-22-14)18-5-3-6-20-10-13-4-2-7-21-13/h2,4,7-8,11H,3,5-6,9-10H2,1H3,(H2,17,18,19)
InChIKeyZOTUQBJHLYUKPR-UHFFFAOYSA-N
MW386.32 g/mol
LogP3.38
Rot. Bonds8

About 1-[(4-bromothiophen-2-yl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

1-[(4-bromothiophen-2-yl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (PubChem CID 111398573) has the molecular formula C15H20BrN3O2S and a molecular weight of 386.32 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
PubChem CID111398573
Molecular FormulaC15H20BrN3O2S
Molecular Weight386.32 g/mol
Exact Mass385.05
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCc1cc(Br)cs1
InChIInChI=1S/C15H20BrN3O2S/c1-17-15(19-9-14-8-12(16)11-22-14)18-5-3-6-20-10-13-4-2-7-21-13/h2,4,7-8,11H,3,5-6,9-10H2,1H3,(H2,17,18,19)
InChIKeyZOTUQBJHLYUKPR-UHFFFAOYSA-N
XLogP3.38
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111787101
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111399360
1-[(4-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223556
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111400345
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111400033
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398997
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398525
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111398427
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979106
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398996
1-[3-(furan-2-ylmethoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111399917
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111399811

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (CID 111398573) is 1-[(4-bromothiophen-2-yl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCc1ccco1)NCc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The InChIKey is ZOTUQBJHLYUKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2S/c1-17-15(19-9-14-8-12(16)11-22-14)18-5-3-6-20-10-13-4-2-7-21-13/h2,4,7-8,11H,3,5-6,9-10H2,1H3,(H2,17,18,19).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
1-[(4-bromothiophen-2-yl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine has a molecular weight of 386.32 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111398573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).