3-fluoro-4-(2-methoxyethylamino)benzenecarbothioamide

C10H13FN2OS — CID 43657676

IUPAC3-fluoro-4-(2-methoxyethylamino)benzenecarbothioamide
SMILESCOCCNc1ccc(C(N)=S)cc1F
InChIInChI=1S/C10H13FN2OS/c1-14-5-4-13-9-3-2-7(10(12)15)6-8(9)11/h2-3,6,13H,4-5H2,1H3,(H2,12,15)
InChIKeyZYMPOMKUVOFAJJ-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.52
Rot. Bonds5

About 3-fluoro-4-(2-methoxyethylamino)benzenecarbothioamide

3-fluoro-4-(2-methoxyethylamino)benzenecarbothioamide (PubChem CID 43657676) has the molecular formula C10H13FN2OS and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-fluoro-4-(2-methoxyethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(2-methoxyethylamino)benzenecarbothioamide
PubChem CID43657676
Molecular FormulaC10H13FN2OS
Molecular Weight228.29 g/mol
Exact Mass228.07
IUPAC Name3-fluoro-4-(2-methoxyethylamino)benzenecarbothioamide
SMILESCOCCNc1ccc(C(N)=S)cc1F
InChIInChI=1S/C10H13FN2OS/c1-14-5-4-13-9-3-2-7(10(12)15)6-8(9)11/h2-3,6,13H,4-5H2,1H3,(H2,12,15)
InChIKeyZYMPOMKUVOFAJJ-UHFFFAOYSA-N
XLogP1.52
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.52
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 3-fluoro-4-(2-methoxyethylamino)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(2-methoxyethylamino)benzenecarbothioamide (CID 43657676) is 3-fluoro-4-(2-methoxyethylamino)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(2-methoxyethylamino)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(2-methoxyethylamino)benzenecarbothioamide is COCCNc1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-fluoro-4-(2-methoxyethylamino)benzenecarbothioamide?
The InChIKey is ZYMPOMKUVOFAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2OS/c1-14-5-4-13-9-3-2-7(10(12)15)6-8(9)11/h2-3,6,13H,4-5H2,1H3,(H2,12,15).
What are the key properties of 3-fluoro-4-(2-methoxyethylamino)benzenecarbothioamide?
3-fluoro-4-(2-methoxyethylamino)benzenecarbothioamide has a molecular weight of 228.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methoxyethylamino)benzenecarbothioamide is sourced from PubChem (CID 43657676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).