4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide

C14H10Cl2FNOS — CID 107665851

IUPAC4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2cccc(Cl)c2Cl)c(F)c1
InChIInChI=1S/C14H10Cl2FNOS/c15-10-3-1-2-9(13(10)16)7-19-12-5-4-8(14(18)20)6-11(12)17/h1-6H,7H2,(H2,18,20)
InChIKeyJKWOVMDMMUPYDK-UHFFFAOYSA-N
MW330.21 g/mol
LogP4.35
Rot. Bonds4

About 4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide

4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide (PubChem CID 107665851) has the molecular formula C14H10Cl2FNOS and a molecular weight of 330.21 g/mol. Its IUPAC name is 4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
PubChem CID107665851
Molecular FormulaC14H10Cl2FNOS
Molecular Weight330.21 g/mol
Exact Mass328.98
IUPAC Name4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2cccc(Cl)c2Cl)c(F)c1
InChIInChI=1S/C14H10Cl2FNOS/c15-10-3-1-2-9(13(10)16)7-19-12-5-4-8(14(18)20)6-11(12)17/h1-6H,7H2,(H2,18,20)
InChIKeyJKWOVMDMMUPYDK-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'}

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Related Compounds

4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 43658000
3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 61389088
[4-[(2,3-dichlorophenyl)methoxy]-3-fluorophenyl]methanol
CID 107690673
[4-[(2,3-dichlorophenyl)methoxy]-3-fluorophenyl]methanamine
CID 107686326
4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 60969992
4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 116689080
3-chloro-4-[(2,3-dichlorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 107306604
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988219
4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
CID 43658043
4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide
CID 28552040
4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 29032942
3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 102616119

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide (CID 107665851) is 4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(OCc2cccc(Cl)c2Cl)c(F)c1.
What is the InChIKey of 4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide?
The InChIKey is JKWOVMDMMUPYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNOS/c15-10-3-1-2-9(13(10)16)7-19-12-5-4-8(14(18)20)6-11(12)17/h1-6H,7H2,(H2,18,20).
What are the key properties of 4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide?
4-[(2,3-dichlorophenyl)methoxy]-3-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 4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107665851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).