5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide

C14H10Cl2FNOS — CID 107879818

IUPAC5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(COc2cccc(Cl)c2Cl)ccc1F
InChIInChI=1S/C14H10Cl2FNOS/c15-10-2-1-3-12(13(10)16)19-7-8-4-5-11(17)9(6-8)14(18)20/h1-6H,7H2,(H2,18,20)
InChIKeyYCFGUANZKRYTNR-UHFFFAOYSA-N
MW330.21 g/mol
LogP4.35
Rot. Bonds4

About 5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide

5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107879818) has the molecular formula C14H10Cl2FNOS and a molecular weight of 330.21 g/mol. Its IUPAC name is 5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107879818
Molecular FormulaC14H10Cl2FNOS
Molecular Weight330.21 g/mol
Exact Mass328.98
IUPAC Name5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(COc2cccc(Cl)c2Cl)ccc1F
InChIInChI=1S/C14H10Cl2FNOS/c15-10-2-1-3-12(13(10)16)19-7-8-4-5-11(17)9(6-8)14(18)20/h1-6H,7H2,(H2,18,20)
InChIKeyYCFGUANZKRYTNR-UHFFFAOYSA-N
XLogP4.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
CID 107879842
2-[(2,3-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide
CID 64764513
[5-[(2,3-dichlorophenoxy)methyl]-2-fluorophenyl]methanamine
CID 107878986
2-chloro-6-[(4-chloro-3-fluorophenyl)methoxy]benzenecarbothioamide
CID 107881174
5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879958
5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879803
4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide
CID 114323062
5-chloro-2-[(3,4-dichlorophenyl)methoxy]benzenecarbothioamide
CID 20991923
5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879742
5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879747
5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 81264859
4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665851

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide (CID 107879818) is 5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide is NC(=S)c1cc(COc2cccc(Cl)c2Cl)ccc1F.
What is the InChIKey of 5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is YCFGUANZKRYTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNOS/c15-10-2-1-3-12(13(10)16)19-7-8-4-5-11(17)9(6-8)14(18)20/h1-6H,7H2,(H2,18,20).
What are the key properties of 5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide?
5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 330.21 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107879818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).