2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine

C14H17BrClN3OS2 — CID 111701895

IUPAC2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Br)s1)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C14H17BrClN3OS2/c1-2-17-14(18-7-9-3-5-12(15)21-9)19-8-10(20)11-4-6-13(16)22-11/h3-6,10,20H,2,7-8H2,1H3,(H2,17,18,19)
InChIKeyHZCQLJAKKLSRJD-UHFFFAOYSA-N
MW422.80 g/mol
LogP4.01
Rot. Bonds6

About 2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine

2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine (PubChem CID 111701895) has the molecular formula C14H17BrClN3OS2 and a molecular weight of 422.80 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine
PubChem CID111701895
Molecular FormulaC14H17BrClN3OS2
Molecular Weight422.80 g/mol
Exact Mass420.97
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Br)s1)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C14H17BrClN3OS2/c1-2-17-14(18-7-9-3-5-12(15)21-9)19-8-10(20)11-4-6-13(16)22-11/h3-6,10,20H,2,7-8H2,1H3,(H2,17,18,19)
InChIKeyHZCQLJAKKLSRJD-UHFFFAOYSA-N
XLogP4.01
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.80
LogP ≤ 54.01
H-Bond Donors ≤ 53
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

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111702011
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111502234
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111491493
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111702404
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111502249
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111701757
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111990094
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111702581
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111702298
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine
CID 111701973
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111701903
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111701902

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine (CID 111701895) is 2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(Br)s1)NCC(O)c1ccc(Cl)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine?
The InChIKey is HZCQLJAKKLSRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3OS2/c1-2-17-14(18-7-9-3-5-12(15)21-9)19-8-10(20)11-4-6-13(16)22-11/h3-6,10,20H,2,7-8H2,1H3,(H2,17,18,19).
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine?
2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine has a molecular weight of 422.80 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine is sourced from PubChem (CID 111701895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).