4-[(5-bromothiophen-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide

C13H14BrN3S2 — CID 81054915

IUPAC4-[(5-bromothiophen-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(NCc2ccc(Br)s2)c(C(N)=S)c(C)n1
InChIInChI=1S/C13H14BrN3S2/c1-7-5-10(12(13(15)18)8(2)17-7)16-6-9-3-4-11(14)19-9/h3-5H,6H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyZUCCGXHMFVAVQG-UHFFFAOYSA-N
MW356.31 g/mol
LogP3.77
Rot. Bonds4

About 4-[(5-bromothiophen-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide

4-[(5-bromothiophen-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide (PubChem CID 81054915) has the molecular formula C13H14BrN3S2 and a molecular weight of 356.31 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide
PubChem CID81054915
Molecular FormulaC13H14BrN3S2
Molecular Weight356.31 g/mol
Exact Mass354.98
IUPAC Name4-[(5-bromothiophen-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(NCc2ccc(Br)s2)c(C(N)=S)c(C)n1
InChIInChI=1S/C13H14BrN3S2/c1-7-5-10(12(13(15)18)8(2)17-7)16-6-9-3-4-11(14)19-9/h3-5H,6H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyZUCCGXHMFVAVQG-UHFFFAOYSA-N
XLogP3.77
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(ethylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81060050
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 106372577
2,6-dimethyl-4-(2-methylbutylamino)pyridine-3-carbothioamide
CID 81054421
4,6-dimethyl-2-[(5-methylthiophen-2-yl)methylamino]pyridine-3-carbothioamide
CID 62056556
2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide
CID 106896306
2,6-dimethyl-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyridine-3-carbothioamide
CID 81036465
2,6-dimethyl-4-(pyridin-3-ylmethylamino)pyridine-3-carbothioamide
CID 81053983
2,6-dimethyl-4-(2-methylpentan-2-ylamino)pyridine-3-carbothioamide
CID 113471759
2,6-dimethyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-3-carbothioamide
CID 81053939
2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide
CID 115568255
6-[(5-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 64595487
2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide
CID 81053938

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide (CID 81054915) is 4-[(5-bromothiophen-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide is Cc1cc(NCc2ccc(Br)s2)c(C(N)=S)c(C)n1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide?
The InChIKey is ZUCCGXHMFVAVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S2/c1-7-5-10(12(13(15)18)8(2)17-7)16-6-9-3-4-11(14)19-9/h3-5H,6H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of 4-[(5-bromothiophen-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide?
4-[(5-bromothiophen-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide has a molecular weight of 356.31 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 81054915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).