4-(2-ethylmorpholin-4-yl)-3-fluorobenzenecarbothioamide

C13H17FN2OS — CID 43657952

IUPAC4-(2-ethylmorpholin-4-yl)-3-fluorobenzenecarbothioamide
SMILESCCC1CN(c2ccc(C(N)=S)cc2F)CCO1
InChIInChI=1S/C13H17FN2OS/c1-2-10-8-16(5-6-17-10)12-4-3-9(13(15)18)7-11(12)14/h3-4,7,10H,2,5-6,8H2,1H3,(H2,15,18)
InChIKeyLDZOIAQLWLUDJC-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.08
Rot. Bonds3

About 4-(2-ethylmorpholin-4-yl)-3-fluorobenzenecarbothioamide

4-(2-ethylmorpholin-4-yl)-3-fluorobenzenecarbothioamide (PubChem CID 43657952) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-(2-ethylmorpholin-4-yl)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-ethylmorpholin-4-yl)-3-fluorobenzenecarbothioamide
PubChem CID43657952
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name4-(2-ethylmorpholin-4-yl)-3-fluorobenzenecarbothioamide
SMILESCCC1CN(c2ccc(C(N)=S)cc2F)CCO1
InChIInChI=1S/C13H17FN2OS/c1-2-10-8-16(5-6-17-10)12-4-3-9(13(15)18)7-11(12)14/h3-4,7,10H,2,5-6,8H2,1H3,(H2,15,18)
InChIKeyLDZOIAQLWLUDJC-UHFFFAOYSA-N
XLogP2.08
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylmorpholin-4-yl)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2-ethylmorpholin-4-yl)-3-fluorobenzenecarbothioamide (CID 43657952) is 4-(2-ethylmorpholin-4-yl)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2-ethylmorpholin-4-yl)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2-ethylmorpholin-4-yl)-3-fluorobenzenecarbothioamide is CCC1CN(c2ccc(C(N)=S)cc2F)CCO1.
What is the InChIKey of 4-(2-ethylmorpholin-4-yl)-3-fluorobenzenecarbothioamide?
The InChIKey is LDZOIAQLWLUDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-2-10-8-16(5-6-17-10)12-4-3-9(13(15)18)7-11(12)14/h3-4,7,10H,2,5-6,8H2,1H3,(H2,15,18).
What are the key properties of 4-(2-ethylmorpholin-4-yl)-3-fluorobenzenecarbothioamide?
4-(2-ethylmorpholin-4-yl)-3-fluorobenzenecarbothioamide has a molecular weight of 268.36 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylmorpholin-4-yl)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 43657952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).