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

C16H20ClN3OS — CID 119139293

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylethyl)guanidine
SMILESC/N=C(\NCC(O)c1ccc(Cl)s1)NC(C)c1ccccc1
InChIInChI=1S/C16H20ClN3OS/c1-11(12-6-4-3-5-7-12)20-16(18-2)19-10-13(21)14-8-9-15(17)22-14/h3-9,11,13,21H,10H2,1-2H3,(H2,18,19,20)
InChIKeyJMOKGDCRRWUMIV-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.36
Rot. Bonds5

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

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylethyl)guanidine (PubChem CID 119139293) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylethyl)guanidine
PubChem CID119139293
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylethyl)guanidine
SMILESC/N=C(\NCC(O)c1ccc(Cl)s1)NC(C)c1ccccc1
InChIInChI=1S/C16H20ClN3OS/c1-11(12-6-4-3-5-7-12)20-16(18-2)19-10-13(21)14-8-9-15(17)22-14/h3-9,11,13,21H,10H2,1-2H3,(H2,18,19,20)
InChIKeyJMOKGDCRRWUMIV-UHFFFAOYSA-N
XLogP3.36
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.36
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-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide
CID 119139270
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 119139620
1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
CID 95761097
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine
CID 119156125
1-ethyl-2-methyl-3-(1-phenylethyl)guanidine
CID 110948658
2-[[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]amino]-N-methylacetamide;hydroiodide
CID 119142109
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 119154922
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 119139318
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947841
2-methyl-1-(1-phenylethyl)-3-propylguanidine
CID 110949022
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158198
2-methyl-1-(1-phenylethyl)-3-prop-2-ynylguanidine
CID 110949098

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylethyl)guanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylethyl)guanidine (CID 119139293) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylethyl)guanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylethyl)guanidine is C/N=C(\NCC(O)c1ccc(Cl)s1)NC(C)c1ccccc1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylethyl)guanidine?
The InChIKey is JMOKGDCRRWUMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-11(12-6-4-3-5-7-12)20-16(18-2)19-10-13(21)14-8-9-15(17)22-14/h3-9,11,13,21H,10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylethyl)guanidine?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylethyl)guanidine has a molecular weight of 337.88 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylethyl)guanidine is sourced from PubChem (CID 119139293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).