2-[(2,3-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide

C14H10Cl2FNOS — CID 64764513

IUPAC2-[(2,3-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)cc1COc1cccc(Cl)c1Cl
InChIInChI=1S/C14H10Cl2FNOS/c15-11-2-1-3-12(13(11)16)19-7-8-6-9(17)4-5-10(8)14(18)20/h1-6H,7H2,(H2,18,20)
InChIKeyBYEDJMZTPPUIAW-UHFFFAOYSA-N
MW330.21 g/mol
LogP4.35
Rot. Bonds4

About 2-[(2,3-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide

2-[(2,3-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide (PubChem CID 64764513) has the molecular formula C14H10Cl2FNOS and a molecular weight of 330.21 g/mol. Its IUPAC name is 2-[(2,3-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(2,3-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide
PubChem CID64764513
Molecular FormulaC14H10Cl2FNOS
Molecular Weight330.21 g/mol
Exact Mass328.98
IUPAC Name2-[(2,3-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)cc1COc1cccc(Cl)c1Cl
InChIInChI=1S/C14H10Cl2FNOS/c15-11-2-1-3-12(13(11)16)19-7-8-6-9(17)4-5-10(8)14(18)20/h1-6H,7H2,(H2,18,20)
InChIKeyBYEDJMZTPPUIAW-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 2-[(2,3-dichlorophenoxy)methyl]-4-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-[(2,4-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide
CID 64764509
5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879818
2-[(2-chloro-4-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292648
4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide
CID 64765996
2-[(3-ethoxyphenoxy)methyl]-4-fluorobenzenecarbothioamide
CID 64764888
4-fluoro-2-(methoxymethyl)benzenecarbothioamide
CID 64765248
2-[(2-chloro-4-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide
CID 43609343
4-fluoro-2-(propoxymethyl)benzenecarbothioamide
CID 64763604
4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665851
3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 102616119
4-chloro-2-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 63094363
4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide
CID 114323062

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(2,3-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide (CID 64764513) is 2-[(2,3-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(2,3-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(2,3-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide is NC(=S)c1ccc(F)cc1COc1cccc(Cl)c1Cl.
What is the InChIKey of 2-[(2,3-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide?
The InChIKey is BYEDJMZTPPUIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNOS/c15-11-2-1-3-12(13(11)16)19-7-8-6-9(17)4-5-10(8)14(18)20/h1-6H,7H2,(H2,18,20).
What are the key properties of 2-[(2,3-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide?
2-[(2,3-dichlorophenoxy)methyl]-4-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 2-[(2,3-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 64764513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).