5-bromo-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarbothioamide

C15H16BrN3S — CID 114891944

IUPAC5-bromo-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarbothioamide
SMILESCc1cccc(CN(C)c2ccc(Br)cc2C(N)=S)n1
InChIInChI=1S/C15H16BrN3S/c1-10-4-3-5-12(18-10)9-19(2)14-7-6-11(16)8-13(14)15(17)20/h3-8H,9H2,1-2H3,(H2,17,20)
InChIKeyYPJBXOLBIFIUCT-UHFFFAOYSA-N
MW350.29 g/mol
LogP3.42
Rot. Bonds4

About 5-bromo-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarbothioamide

5-bromo-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarbothioamide (PubChem CID 114891944) has the molecular formula C15H16BrN3S and a molecular weight of 350.29 g/mol. Its IUPAC name is 5-bromo-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarbothioamide
PubChem CID114891944
Molecular FormulaC15H16BrN3S
Molecular Weight350.29 g/mol
Exact Mass349.02
IUPAC Name5-bromo-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarbothioamide
SMILESCc1cccc(CN(C)c2ccc(Br)cc2C(N)=S)n1
InChIInChI=1S/C15H16BrN3S/c1-10-4-3-5-12(18-10)9-19(2)14-7-6-11(16)8-13(14)15(17)20/h3-8H,9H2,1-2H3,(H2,17,20)
InChIKeyYPJBXOLBIFIUCT-UHFFFAOYSA-N
XLogP3.42
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 53.42
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

5-bromo-2-[methyl(pyridin-2-ylmethyl)amino]benzenecarbothioamide
CID 114891368
2-(1-aminoethyl)-4-bromo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline
CID 82967969
5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 114891434
5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114891555
5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide
CID 114891329
2,5-dibromo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 114372600
5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 114891869
5-bromo-2-chloro-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 79003905
4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114902862
2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide
CID 63518893
[3-chloro-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]phenyl]methanol
CID 81152345
5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 114891374

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarbothioamide (CID 114891944) is 5-bromo-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarbothioamide is Cc1cccc(CN(C)c2ccc(Br)cc2C(N)=S)n1.
What is the InChIKey of 5-bromo-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarbothioamide?
The InChIKey is YPJBXOLBIFIUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3S/c1-10-4-3-5-12(18-10)9-19(2)14-7-6-11(16)8-13(14)15(17)20/h3-8H,9H2,1-2H3,(H2,17,20).
What are the key properties of 5-bromo-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarbothioamide?
5-bromo-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarbothioamide has a molecular weight of 350.29 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarbothioamide is sourced from PubChem (CID 114891944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).