4-(2-ethoxyethylamino)-3-fluorobenzenecarbothioamide

C11H15FN2OS — CID 43657970

IUPAC4-(2-ethoxyethylamino)-3-fluorobenzenecarbothioamide
SMILESCCOCCNc1ccc(C(N)=S)cc1F
InChIInChI=1S/C11H15FN2OS/c1-2-15-6-5-14-10-4-3-8(11(13)16)7-9(10)12/h3-4,7,14H,2,5-6H2,1H3,(H2,13,16)
InChIKeyYCBJQZPOXHYMFL-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.91
Rot. Bonds6

About 4-(2-ethoxyethylamino)-3-fluorobenzenecarbothioamide

4-(2-ethoxyethylamino)-3-fluorobenzenecarbothioamide (PubChem CID 43657970) has the molecular formula C11H15FN2OS and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-(2-ethoxyethylamino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-ethoxyethylamino)-3-fluorobenzenecarbothioamide
PubChem CID43657970
Molecular FormulaC11H15FN2OS
Molecular Weight242.32 g/mol
Exact Mass242.09
IUPAC Name4-(2-ethoxyethylamino)-3-fluorobenzenecarbothioamide
SMILESCCOCCNc1ccc(C(N)=S)cc1F
InChIInChI=1S/C11H15FN2OS/c1-2-15-6-5-14-10-4-3-8(11(13)16)7-9(10)12/h3-4,7,14H,2,5-6H2,1H3,(H2,13,16)
InChIKeyYCBJQZPOXHYMFL-UHFFFAOYSA-N
XLogP1.91
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethylamino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2-ethoxyethylamino)-3-fluorobenzenecarbothioamide (CID 43657970) is 4-(2-ethoxyethylamino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2-ethoxyethylamino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2-ethoxyethylamino)-3-fluorobenzenecarbothioamide is CCOCCNc1ccc(C(N)=S)cc1F.
What is the InChIKey of 4-(2-ethoxyethylamino)-3-fluorobenzenecarbothioamide?
The InChIKey is YCBJQZPOXHYMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2OS/c1-2-15-6-5-14-10-4-3-8(11(13)16)7-9(10)12/h3-4,7,14H,2,5-6H2,1H3,(H2,13,16).
What are the key properties of 4-(2-ethoxyethylamino)-3-fluorobenzenecarbothioamide?
4-(2-ethoxyethylamino)-3-fluorobenzenecarbothioamide has a molecular weight of 242.32 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethylamino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 43657970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).