4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide

C14H13FN2OS — CID 102981850

IUPAC4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide
SMILESCc1ccc(F)cc1OCc1ccnc(C(N)=S)c1
InChIInChI=1S/C14H13FN2OS/c1-9-2-3-11(15)7-13(9)18-8-10-4-5-17-12(6-10)14(16)19/h2-7H,8H2,1H3,(H2,16,19)
InChIKeyIFIWBNILRMZRHQ-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.74
Rot. Bonds4

About 4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide

4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide (PubChem CID 102981850) has the molecular formula C14H13FN2OS and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide
PubChem CID102981850
Molecular FormulaC14H13FN2OS
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide
SMILESCc1ccc(F)cc1OCc1ccnc(C(N)=S)c1
InChIInChI=1S/C14H13FN2OS/c1-9-2-3-11(15)7-13(9)18-8-10-4-5-17-12(6-10)14(16)19/h2-7H,8H2,1H3,(H2,16,19)
InChIKeyIFIWBNILRMZRHQ-UHFFFAOYSA-N
XLogP2.74
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.74
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

4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide
CID 63881141
4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789221
4-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 63883293
3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656435
4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide
CID 63882322
4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 102981851
4-[(4-methylsulfanylphenoxy)methyl]pyridine-2-carbothioamide
CID 63880755
4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide
CID 103044812
2-[4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]ethanamine
CID 102986660
4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide
CID 63881697
4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide
CID 102981854
4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide
CID 63880550

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide (CID 102981850) is 4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide is Cc1ccc(F)cc1OCc1ccnc(C(N)=S)c1.
What is the InChIKey of 4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide?
The InChIKey is IFIWBNILRMZRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS/c1-9-2-3-11(15)7-13(9)18-8-10-4-5-17-12(6-10)14(16)19/h2-7H,8H2,1H3,(H2,16,19).
What are the key properties of 4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide?
4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide has a molecular weight of 276.34 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 102981850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).