3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide

C13H12FNOS2 — CID 54966915

IUPAC3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(COCc2cccs2)c(F)c1
InChIInChI=1S/C13H12FNOS2/c14-12-6-9(13(15)17)3-4-10(12)7-16-8-11-2-1-5-18-11/h1-6H,7-8H2,(H2,15,17)
InChIKeyNXMBVABHJYQHAM-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.24
Rot. Bonds5

About 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide

3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide (PubChem CID 54966915) has the molecular formula C13H12FNOS2 and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide
PubChem CID54966915
Molecular FormulaC13H12FNOS2
Molecular Weight281.38 g/mol
Exact Mass281.03
IUPAC Name3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(COCc2cccs2)c(F)c1
InChIInChI=1S/C13H12FNOS2/c14-12-6-9(13(15)17)3-4-10(12)7-16-8-11-2-1-5-18-11/h1-6H,7-8H2,(H2,15,17)
InChIKeyNXMBVABHJYQHAM-UHFFFAOYSA-N
XLogP3.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide (CID 54966915) is 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide is NC(=S)c1ccc(COCc2cccs2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide?
The InChIKey is NXMBVABHJYQHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNOS2/c14-12-6-9(13(15)17)3-4-10(12)7-16-8-11-2-1-5-18-11/h1-6H,7-8H2,(H2,15,17).
What are the key properties of 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide?
3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide has a molecular weight of 281.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 54966915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).