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

C12H11BrN2OS2 — CID 107073419

IUPAC1-[(3-bromothiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(=O)n1Cc1sccc1Br
InChIInChI=1S/C12H11BrN2OS2/c1-7-2-3-8(11(14)17)12(16)15(7)6-10-9(13)4-5-18-10/h2-5H,6H2,1H3,(H2,14,17)
InChIKeyBKARJDDHIZOCQD-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.66
Rot. Bonds3

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

1-[(3-bromothiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide (PubChem CID 107073419) has the molecular formula C12H11BrN2OS2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
PubChem CID107073419
Molecular FormulaC12H11BrN2OS2
Molecular Weight343.27 g/mol
Exact Mass341.95
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(=O)n1Cc1sccc1Br
InChIInChI=1S/C12H11BrN2OS2/c1-7-2-3-8(11(14)17)12(16)15(7)6-10-9(13)4-5-18-10/h2-5H,6H2,1H3,(H2,14,17)
InChIKeyBKARJDDHIZOCQD-UHFFFAOYSA-N
XLogP2.66
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide (CID 107073419) is 1-[(3-bromothiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide is Cc1ccc(C(N)=S)c(=O)n1Cc1sccc1Br.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide?
The InChIKey is BKARJDDHIZOCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS2/c1-7-2-3-8(11(14)17)12(16)15(7)6-10-9(13)4-5-18-10/h2-5H,6H2,1H3,(H2,14,17).
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide?
1-[(3-bromothiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide has a molecular weight of 343.27 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide is sourced from PubChem (CID 107073419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).