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

C14H13BrN2OS — CID 107073299

IUPAC1-[(2-bromophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(=O)n1Cc1ccccc1Br
InChIInChI=1S/C14H13BrN2OS/c1-9-6-7-11(13(16)19)14(18)17(9)8-10-4-2-3-5-12(10)15/h2-7H,8H2,1H3,(H2,16,19)
InChIKeyZQRIBQXPVVXVSC-UHFFFAOYSA-N
MW337.24 g/mol
LogP2.60
Rot. Bonds3

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

1-[(2-bromophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide (PubChem CID 107073299) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
PubChem CID107073299
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name1-[(2-bromophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(=O)n1Cc1ccccc1Br
InChIInChI=1S/C14H13BrN2OS/c1-9-6-7-11(13(16)19)14(18)17(9)8-10-4-2-3-5-12(10)15/h2-7H,8H2,1H3,(H2,16,19)
InChIKeyZQRIBQXPVVXVSC-UHFFFAOYSA-N
XLogP2.60
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 52.60
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-carboxylic acid
CID 62876195
1-[(3-bromothiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073419
1-(2-ethylbutyl)-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073462
1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073345
6-methyl-2-oxo-1-(4-phenylbutyl)pyridine-3-carbothioamide
CID 107073266
6-methyl-1-[(5-methyl-3-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107073495
1-(3-hydroxy-2-methylpropyl)-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073396
1-decyl-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073368
6-methyl-1-nonyl-2-oxopyridine-3-carbothioamide
CID 107073273
2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)-N,N-diethylacetamide
CID 107073295
2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)-N-ethyl-N-methylacetamide
CID 107073308
1-[2-(3-methoxypropoxy)ethyl]-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073334

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide?
The IUPAC name of 1-[(2-bromophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide (CID 107073299) is 1-[(2-bromophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide is Cc1ccc(C(N)=S)c(=O)n1Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide?
The InChIKey is ZQRIBQXPVVXVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-9-6-7-11(13(16)19)14(18)17(9)8-10-4-2-3-5-12(10)15/h2-7H,8H2,1H3,(H2,16,19).
What are the key properties of 1-[(2-bromophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide?
1-[(2-bromophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide has a molecular weight of 337.24 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide is sourced from PubChem (CID 107073299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).