4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-3-fluorobenzenecarbothioamide

C16H14FNO2S — CID 107665832

IUPAC4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(OCC2COc3ccccc32)c(F)c1
InChIInChI=1S/C16H14FNO2S/c17-13-7-10(16(18)21)5-6-15(13)20-9-11-8-19-14-4-2-1-3-12(11)14/h1-7,11H,8-9H2,(H2,18,21)
InChIKeyAMOGBHRDHYSHJT-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.01
Rot. Bonds4

About 4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-3-fluorobenzenecarbothioamide

4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-3-fluorobenzenecarbothioamide (PubChem CID 107665832) has the molecular formula C16H14FNO2S and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-3-fluorobenzenecarbothioamide
PubChem CID107665832
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC Name4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(OCC2COc3ccccc32)c(F)c1
InChIInChI=1S/C16H14FNO2S/c17-13-7-10(16(18)21)5-6-15(13)20-9-11-8-19-14-4-2-1-3-12(11)14/h1-7,11H,8-9H2,(H2,18,21)
InChIKeyAMOGBHRDHYSHJT-UHFFFAOYSA-N
XLogP3.01
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-3-fluorophenyl]ethanamine
CID 107692566
3-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-4-methoxyaniline
CID 79226564
4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide
CID 66322191
1-[2-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-4-fluorophenyl]ethanone
CID 79218922
(1R)-1-[5-chloro-2-(2,3-dihydro-1-benzofuran-3-ylmethoxy)phenyl]ethanamine
CID 79218495
[3-bromo-4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)phenyl]methanamine
CID 79226329
3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzofuran
CID 81005013
O-(2,3-dihydro-1-benzofuran-3-ylmethyl)hydroxylamine
CID 79426928
1-[5-bromo-2-(2,3-dihydro-1-benzofuran-3-ylmethoxy)phenyl]ethanamine
CID 79218487
2-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-5-methylbenzoic acid
CID 79218339
1-[4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-2-fluorophenyl]ethanamine
CID 107716051
(1S)-1-[2-(2,3-dihydro-1-benzofuran-3-ylmethoxy)phenyl]propan-1-amine
CID 79218494

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-3-fluorobenzenecarbothioamide (CID 107665832) is 4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(OCC2COc3ccccc32)c(F)c1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-3-fluorobenzenecarbothioamide?
The InChIKey is AMOGBHRDHYSHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2S/c17-13-7-10(16(18)21)5-6-15(13)20-9-11-8-19-14-4-2-1-3-12(11)14/h1-7,11H,8-9H2,(H2,18,21).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-3-fluorobenzenecarbothioamide?
4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-3-fluorobenzenecarbothioamide has a molecular weight of 303.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107665832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).