1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine

C15H20ClN3OS2 — CID 111702011

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C15H20ClN3OS2/c1-3-17-15(18-8-11-5-4-10(2)21-11)19-9-12(20)13-6-7-14(16)22-13/h4-7,12,20H,3,8-9H2,1-2H3,(H2,17,18,19)
InChIKeyOTXAJSMUELKAIS-UHFFFAOYSA-N
MW357.93 g/mol
LogP3.56
Rot. Bonds6

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111702011) has the molecular formula C15H20ClN3OS2 and a molecular weight of 357.93 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111702011
Molecular FormulaC15H20ClN3OS2
Molecular Weight357.93 g/mol
Exact Mass357.07
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C15H20ClN3OS2/c1-3-17-15(18-8-11-5-4-10(2)21-11)19-9-12(20)13-6-7-14(16)22-13/h4-7,12,20H,3,8-9H2,1-2H3,(H2,17,18,19)
InChIKeyOTXAJSMUELKAIS-UHFFFAOYSA-N
XLogP3.56
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.93
LogP ≤ 53.56
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

2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine
CID 111701895
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
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-[(2-fluorophenyl)methyl]guanidine
CID 111502249
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111701757
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111999457
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
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111702616

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111702011) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)s1)NCC(O)c1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is OTXAJSMUELKAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3OS2/c1-3-17-15(18-8-11-5-4-10(2)21-11)19-9-12(20)13-6-7-14(16)22-13/h4-7,12,20H,3,8-9H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 357.93 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111702011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).