4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide

C14H10ClF2NOS — CID 60969992

IUPAC4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(COc2ccc(F)cc2Cl)c(F)c1
InChIInChI=1S/C14H10ClF2NOS/c15-11-6-10(16)3-4-13(11)19-7-9-2-1-8(14(18)20)5-12(9)17/h1-6H,7H2,(H2,18,20)
InChIKeyKGQQMFOZNFZTDF-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.83
Rot. Bonds4

About 4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide

4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide (PubChem CID 60969992) has the molecular formula C14H10ClF2NOS and a molecular weight of 313.76 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
PubChem CID60969992
Molecular FormulaC14H10ClF2NOS
Molecular Weight313.76 g/mol
Exact Mass313.01
IUPAC Name4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(COc2ccc(F)cc2Cl)c(F)c1
InChIInChI=1S/C14H10ClF2NOS/c15-11-6-10(16)3-4-13(11)19-7-9-2-1-8(14(18)20)5-12(9)17/h1-6H,7H2,(H2,18,20)
InChIKeyKGQQMFOZNFZTDF-UHFFFAOYSA-N
XLogP3.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.83
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

3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 102616119
3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 61389088
2-[(2-chloro-4-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292648
4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 29032942
4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide
CID 102616116
4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 43658000
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 63879167
4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 28549214
2-[(2,4-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide
CID 64764509
4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide
CID 28552040
3-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbothioamide
CID 62894313
4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665851

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide (CID 60969992) is 4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(COc2ccc(F)cc2Cl)c(F)c1.
What is the InChIKey of 4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide?
The InChIKey is KGQQMFOZNFZTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NOS/c15-11-6-10(16)3-4-13(11)19-7-9-2-1-8(14(18)20)5-12(9)17/h1-6H,7H2,(H2,18,20).
What are the key properties of 4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide?
4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide has a molecular weight of 313.76 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 60969992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).