1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-ethylethanamine

C14H21ClN2S — CID 62908834

IUPAC1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-ethylethanamine
SMILESCCNC(C)c1ccc(N2CCSCC2)c(Cl)c1
InChIInChI=1S/C14H21ClN2S/c1-3-16-11(2)12-4-5-14(13(15)10-12)17-6-8-18-9-7-17/h4-5,10-11,16H,3,6-9H2,1-2H3
InChIKeyUUSTZLWWKOJYSL-UHFFFAOYSA-N
MW284.86 g/mol
LogP3.56
Rot. Bonds4

About 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-ethylethanamine

1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-ethylethanamine (PubChem CID 62908834) has the molecular formula C14H21ClN2S and a molecular weight of 284.86 g/mol. Its IUPAC name is 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-ethylethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-ethylethanamine
PubChem CID62908834
Molecular FormulaC14H21ClN2S
Molecular Weight284.86 g/mol
Exact Mass284.11
IUPAC Name1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-ethylethanamine
SMILESCCNC(C)c1ccc(N2CCSCC2)c(Cl)c1
InChIInChI=1S/C14H21ClN2S/c1-3-16-11(2)12-4-5-14(13(15)10-12)17-6-8-18-9-7-17/h4-5,10-11,16H,3,6-9H2,1-2H3
InChIKeyUUSTZLWWKOJYSL-UHFFFAOYSA-N
XLogP3.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.86
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-ethylethanamine?
The IUPAC name of 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-ethylethanamine (CID 62908834) is 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-ethylethanamine.
What is the SMILES notation for 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-ethylethanamine?
The canonical SMILES for 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-ethylethanamine is CCNC(C)c1ccc(N2CCSCC2)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-ethylethanamine?
The InChIKey is UUSTZLWWKOJYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2S/c1-3-16-11(2)12-4-5-14(13(15)10-12)17-6-8-18-9-7-17/h4-5,10-11,16H,3,6-9H2,1-2H3.
What are the key properties of 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-ethylethanamine?
1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-ethylethanamine has a molecular weight of 284.86 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-ethylethanamine is sourced from PubChem (CID 62908834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).