4-(3-ethoxypropylamino)-3-fluorobenzenecarbothioamide

C12H17FN2OS — CID 43657827

IUPAC4-(3-ethoxypropylamino)-3-fluorobenzenecarbothioamide
SMILESCCOCCCNc1ccc(C(N)=S)cc1F
InChIInChI=1S/C12H17FN2OS/c1-2-16-7-3-6-15-11-5-4-9(12(14)17)8-10(11)13/h4-5,8,15H,2-3,6-7H2,1H3,(H2,14,17)
InChIKeyUZOGHFZBKDKGQY-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.30
Rot. Bonds7

About 4-(3-ethoxypropylamino)-3-fluorobenzenecarbothioamide

4-(3-ethoxypropylamino)-3-fluorobenzenecarbothioamide (PubChem CID 43657827) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-(3-ethoxypropylamino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-ethoxypropylamino)-3-fluorobenzenecarbothioamide
PubChem CID43657827
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name4-(3-ethoxypropylamino)-3-fluorobenzenecarbothioamide
SMILESCCOCCCNc1ccc(C(N)=S)cc1F
InChIInChI=1S/C12H17FN2OS/c1-2-16-7-3-6-15-11-5-4-9(12(14)17)8-10(11)13/h4-5,8,15H,2-3,6-7H2,1H3,(H2,14,17)
InChIKeyUZOGHFZBKDKGQY-UHFFFAOYSA-N
XLogP2.30
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.30
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-(3-ethoxypropylamino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(3-ethoxypropylamino)-3-fluorobenzenecarbothioamide (CID 43657827) is 4-(3-ethoxypropylamino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3-ethoxypropylamino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(3-ethoxypropylamino)-3-fluorobenzenecarbothioamide is CCOCCCNc1ccc(C(N)=S)cc1F.
What is the InChIKey of 4-(3-ethoxypropylamino)-3-fluorobenzenecarbothioamide?
The InChIKey is UZOGHFZBKDKGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2OS/c1-2-16-7-3-6-15-11-5-4-9(12(14)17)8-10(11)13/h4-5,8,15H,2-3,6-7H2,1H3,(H2,14,17).
What are the key properties of 4-(3-ethoxypropylamino)-3-fluorobenzenecarbothioamide?
4-(3-ethoxypropylamino)-3-fluorobenzenecarbothioamide has a molecular weight of 256.35 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxypropylamino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 43657827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).