1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methylguanidine

C16H22BrN3O2S — CID 111517244

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methylguanidine
SMILESCCN/C(=N\CC(C)(O)c1ccco1)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C16H22BrN3O2S/c1-4-18-15(20(3)10-12-7-8-14(17)23-12)19-11-16(2,21)13-6-5-9-22-13/h5-9,21H,4,10-11H2,1-3H3,(H,18,19)
InChIKeyBWGPMNGLFKIWNG-UHFFFAOYSA-N
MW400.34 g/mol
LogP3.41
Rot. Bonds6

About 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methylguanidine

1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methylguanidine (PubChem CID 111517244) has the molecular formula C16H22BrN3O2S and a molecular weight of 400.34 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methylguanidine
PubChem CID111517244
Molecular FormulaC16H22BrN3O2S
Molecular Weight400.34 g/mol
Exact Mass399.06
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methylguanidine
SMILESCCN/C(=N\CC(C)(O)c1ccco1)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C16H22BrN3O2S/c1-4-18-15(20(3)10-12-7-8-14(17)23-12)19-11-16(2,21)13-6-5-9-22-13/h5-9,21H,4,10-11H2,1-3H3,(H,18,19)
InChIKeyBWGPMNGLFKIWNG-UHFFFAOYSA-N
XLogP3.41
TPSA61.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111514784
3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-hept-6-enyl-1-methylguanidine
CID 109484169
3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111519497
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402761
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-propylguanidine
CID 111512874
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672236
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111517245
1-[(5-bromothiophen-2-yl)methyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111501256
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-methylguanidine
CID 111363493
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-methylcyclopropyl)guanidine
CID 111671934
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672753
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
CID 111672355

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methylguanidine?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methylguanidine (CID 111517244) is 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methylguanidine.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methylguanidine?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methylguanidine is CCN/C(=N\CC(C)(O)c1ccco1)N(C)Cc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methylguanidine?
The InChIKey is BWGPMNGLFKIWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O2S/c1-4-18-15(20(3)10-12-7-8-14(17)23-12)19-11-16(2,21)13-6-5-9-22-13/h5-9,21H,4,10-11H2,1-3H3,(H,18,19).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methylguanidine?
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methylguanidine has a molecular weight of 400.34 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methylguanidine is sourced from PubChem (CID 111517244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).