4-(1,3-benzodioxol-5-yloxymethyl)-3-fluorobenzenecarbothioamide

C15H12FNO3S — CID 29032962

IUPAC4-(1,3-benzodioxol-5-yloxymethyl)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(COc2ccc3c(c2)OCO3)c(F)c1
InChIInChI=1S/C15H12FNO3S/c16-12-5-9(15(17)21)1-2-10(12)7-18-11-3-4-13-14(6-11)20-8-19-13/h1-6H,7-8H2,(H2,17,21)
InChIKeyDZHLQLTUSUMEOC-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.77
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yloxymethyl)-3-fluorobenzenecarbothioamide

4-(1,3-benzodioxol-5-yloxymethyl)-3-fluorobenzenecarbothioamide (PubChem CID 29032962) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxymethyl)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxymethyl)-3-fluorobenzenecarbothioamide
PubChem CID29032962
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Name4-(1,3-benzodioxol-5-yloxymethyl)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(COc2ccc3c(c2)OCO3)c(F)c1
InChIInChI=1S/C15H12FNO3S/c16-12-5-9(15(17)21)1-2-10(12)7-18-11-3-4-13-14(6-11)20-8-19-13/h1-6H,7-8H2,(H2,17,21)
InChIKeyDZHLQLTUSUMEOC-UHFFFAOYSA-N
XLogP2.77
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-yloxymethyl)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxymethyl)-3-fluorobenzenecarbothioamide (CID 29032962) is 4-(1,3-benzodioxol-5-yloxymethyl)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxymethyl)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxymethyl)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(COc2ccc3c(c2)OCO3)c(F)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxymethyl)-3-fluorobenzenecarbothioamide?
The InChIKey is DZHLQLTUSUMEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3S/c16-12-5-9(15(17)21)1-2-10(12)7-18-11-3-4-13-14(6-11)20-8-19-13/h1-6H,7-8H2,(H2,17,21).
What are the key properties of 4-(1,3-benzodioxol-5-yloxymethyl)-3-fluorobenzenecarbothioamide?
4-(1,3-benzodioxol-5-yloxymethyl)-3-fluorobenzenecarbothioamide has a molecular weight of 305.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yloxymethyl)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 29032962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).