1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide

C14H13FN2OS — CID 107073345

IUPAC1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(=O)n1Cc1cccc(F)c1
InChIInChI=1S/C14H13FN2OS/c1-9-5-6-12(13(16)19)14(18)17(9)8-10-3-2-4-11(15)7-10/h2-7H,8H2,1H3,(H2,16,19)
InChIKeyMPGDDTBXNFUSRT-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.98
Rot. Bonds3

About 1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide

1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide (PubChem CID 107073345) has the molecular formula C14H13FN2OS and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
PubChem CID107073345
Molecular FormulaC14H13FN2OS
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(=O)n1Cc1cccc(F)c1
InChIInChI=1S/C14H13FN2OS/c1-9-5-6-12(13(16)19)14(18)17(9)8-10-3-2-4-11(15)7-10/h2-7H,8H2,1H3,(H2,16,19)
InChIKeyMPGDDTBXNFUSRT-UHFFFAOYSA-N
XLogP1.98
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.98
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

1-[(2-bromophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073299
6-methyl-2-oxo-1-(4-phenylbutyl)pyridine-3-carbothioamide
CID 107073266
1-(2-ethylbutyl)-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073462
1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carboxylic acid
CID 82918916
1-[(3-bromothiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073419
[3-bromo-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-4-pyridinyl] trifluoromethanesulfonate
CID 21035314
1-decyl-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073368
1-[(3-fluorophenyl)methyl]indole-4-carbothioamide
CID 107919343
1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide
CID 114654140
2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)-N,N-diethylacetamide
CID 107073295
2-chloro-1-[1-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145781
2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide
CID 107934495

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide (CID 107073345) is 1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide is Cc1ccc(C(N)=S)c(=O)n1Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide?
The InChIKey is MPGDDTBXNFUSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS/c1-9-5-6-12(13(16)19)14(18)17(9)8-10-3-2-4-11(15)7-10/h2-7H,8H2,1H3,(H2,16,19).
What are the key properties of 1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide?
1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide has a molecular weight of 276.34 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide is sourced from PubChem (CID 107073345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).