3-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbothioamide

C13H10ClFN2OS — CID 62894313

IUPAC3-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1COc1ccc(F)cc1Cl
InChIInChI=1S/C13H10ClFN2OS/c14-10-6-9(15)3-4-11(10)18-7-8-2-1-5-17-12(8)13(16)19/h1-6H,7H2,(H2,16,19)
InChIKeyDKLHNMQOADKHID-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.09
Rot. Bonds4

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

3-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbothioamide (PubChem CID 62894313) has the molecular formula C13H10ClFN2OS and a molecular weight of 296.75 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbothioamide
PubChem CID62894313
Molecular FormulaC13H10ClFN2OS
Molecular Weight296.75 g/mol
Exact Mass296.02
IUPAC Name3-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1COc1ccc(F)cc1Cl
InChIInChI=1S/C13H10ClFN2OS/c14-10-6-9(15)3-4-11(10)18-7-8-2-1-5-17-12(8)13(16)19/h1-6H,7H2,(H2,16,19)
InChIKeyDKLHNMQOADKHID-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-[(2-chloro-4-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292648
3-[(4-chloro-2-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 62894995
4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 60969992
3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 102616119
3-(quinolin-8-yloxymethyl)pyridine-2-carbothioamide
CID 62895650
3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide
CID 107712501
2-[(2,4-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide
CID 64764509
2-[2-[(2-chloro-4-fluorophenoxy)methyl]phenyl]ethanamine
CID 115464688
3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide
CID 62895481
3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 61389088
2-[(2-chloro-4-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide
CID 43609343
3-[(5-fluoro-2-methylphenoxy)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136744785

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbothioamide (CID 62894313) is 3-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbothioamide is NC(=S)c1ncccc1COc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbothioamide?
The InChIKey is DKLHNMQOADKHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2OS/c14-10-6-9(15)3-4-11(10)18-7-8-2-1-5-17-12(8)13(16)19/h1-6H,7H2,(H2,16,19).
What are the key properties of 3-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbothioamide?
3-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbothioamide 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 3-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 62894313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).