2-[(5-chloro-3-pyridinyl)oxymethyl]-5-fluorobenzenecarbothioamide

C13H10ClFN2OS — CID 64602533

IUPAC2-[(5-chloro-3-pyridinyl)oxymethyl]-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1COc1cncc(Cl)c1
InChIInChI=1S/C13H10ClFN2OS/c14-9-3-11(6-17-5-9)18-7-8-1-2-10(15)4-12(8)13(16)19/h1-6H,7H2,(H2,16,19)
InChIKeyXUPMIARPJROXCS-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.09
Rot. Bonds4

About 2-[(5-chloro-3-pyridinyl)oxymethyl]-5-fluorobenzenecarbothioamide

2-[(5-chloro-3-pyridinyl)oxymethyl]-5-fluorobenzenecarbothioamide (PubChem CID 64602533) has the molecular formula C13H10ClFN2OS and a molecular weight of 296.75 g/mol. Its IUPAC name is 2-[(5-chloro-3-pyridinyl)oxymethyl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(5-chloro-3-pyridinyl)oxymethyl]-5-fluorobenzenecarbothioamide
PubChem CID64602533
Molecular FormulaC13H10ClFN2OS
Molecular Weight296.75 g/mol
Exact Mass296.02
IUPAC Name2-[(5-chloro-3-pyridinyl)oxymethyl]-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1COc1cncc(Cl)c1
InChIInChI=1S/C13H10ClFN2OS/c14-9-3-11(6-17-5-9)18-7-8-1-2-10(15)4-12(8)13(16)19/h1-6H,7H2,(H2,16,19)
InChIKeyXUPMIARPJROXCS-UHFFFAOYSA-N
XLogP3.09
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.09
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-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292817
2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63290816
2-[(5-chloro-3-pyridinyl)oxymethyl]-4-fluoroaniline
CID 64601157
2-[(2-chloro-4-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292648
3-[(5-chloro-3-pyridinyl)oxymethyl]-2-fluorobenzenecarboximidamide
CID 107118213
4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 102724336
2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide
CID 63290600
3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116084
2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 107098447
2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide
CID 62783746
3-[(5-chloro-3-pyridinyl)oxymethyl]pyridin-2-amine
CID 64600258
[5-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide
CID 114850492

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-pyridinyl)oxymethyl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(5-chloro-3-pyridinyl)oxymethyl]-5-fluorobenzenecarbothioamide (CID 64602533) is 2-[(5-chloro-3-pyridinyl)oxymethyl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(5-chloro-3-pyridinyl)oxymethyl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(5-chloro-3-pyridinyl)oxymethyl]-5-fluorobenzenecarbothioamide is NC(=S)c1cc(F)ccc1COc1cncc(Cl)c1.
What is the InChIKey of 2-[(5-chloro-3-pyridinyl)oxymethyl]-5-fluorobenzenecarbothioamide?
The InChIKey is XUPMIARPJROXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2OS/c14-9-3-11(6-17-5-9)18-7-8-1-2-10(15)4-12(8)13(16)19/h1-6H,7H2,(H2,16,19).
What are the key properties of 2-[(5-chloro-3-pyridinyl)oxymethyl]-5-fluorobenzenecarbothioamide?
2-[(5-chloro-3-pyridinyl)oxymethyl]-5-fluorobenzenecarbothioamide has a molecular weight of 296.75 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-pyridinyl)oxymethyl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 64602533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).