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

C14H24ClN3OS — CID 111494994

IUPAC2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NCCC(C)C
InChIInChI=1S/C14H24ClN3OS/c1-4-16-14(17-8-7-10(2)3)18-9-11(19)12-5-6-13(15)20-12/h5-6,10-11,19H,4,7-9H2,1-3H3,(H2,16,17,18)
InChIKeyYMWKIUBXRCEORT-UHFFFAOYSA-N
MW317.89 g/mol
LogP3.04
Rot. Bonds7

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

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine (PubChem CID 111494994) has the molecular formula C14H24ClN3OS and a molecular weight of 317.89 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine
PubChem CID111494994
Molecular FormulaC14H24ClN3OS
Molecular Weight317.89 g/mol
Exact Mass317.13
IUPAC Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NCCC(C)C
InChIInChI=1S/C14H24ClN3OS/c1-4-16-14(17-8-7-10(2)3)18-9-11(19)12-5-6-13(15)20-12/h5-6,10-11,19H,4,7-9H2,1-3H3,(H2,16,17,18)
InChIKeyYMWKIUBXRCEORT-UHFFFAOYSA-N
XLogP3.04
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.89
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[butan-2-yl(methyl)amino]ethyl]-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111702643
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111501898
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111502072
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111701801
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-cyclobutyl-3-ethylguanidine;hydroiodide
CID 119153667
ethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111701787
ethyl N-[1-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 111702300
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-(3-methylbutyl)guanidine
CID 110978695
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111502717
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111702140
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111990094
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111502343

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine (CID 111494994) is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine is CCN/C(=N\CC(O)c1ccc(Cl)s1)NCCC(C)C.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine?
The InChIKey is YMWKIUBXRCEORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3OS/c1-4-16-14(17-8-7-10(2)3)18-9-11(19)12-5-6-13(15)20-12/h5-6,10-11,19H,4,7-9H2,1-3H3,(H2,16,17,18).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine?
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine has a molecular weight of 317.89 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine is sourced from PubChem (CID 111494994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).