4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide

C14H14BrN3S — CID 114902803

IUPAC4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
SMILESCN(Cc1cccnc1)c1cc(Br)ccc1C(N)=S
InChIInChI=1S/C14H14BrN3S/c1-18(9-10-3-2-6-17-8-10)13-7-11(15)4-5-12(13)14(16)19/h2-8H,9H2,1H3,(H2,16,19)
InChIKeyGKJCQKXUHVPCMY-UHFFFAOYSA-N
MW336.26 g/mol
LogP3.11
Rot. Bonds4

About 4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide

4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide (PubChem CID 114902803) has the molecular formula C14H14BrN3S and a molecular weight of 336.26 g/mol. Its IUPAC name is 4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
PubChem CID114902803
Molecular FormulaC14H14BrN3S
Molecular Weight336.26 g/mol
Exact Mass335.01
IUPAC Name4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
SMILESCN(Cc1cccnc1)c1cc(Br)ccc1C(N)=S
InChIInChI=1S/C14H14BrN3S/c1-18(9-10-3-2-6-17-8-10)13-7-11(15)4-5-12(13)14(16)19/h2-8H,9H2,1H3,(H2,16,19)
InChIKeyGKJCQKXUHVPCMY-UHFFFAOYSA-N
XLogP3.11
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 53.11
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

4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 63083726
4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114902862
5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 107928562
2-(2-aminoethyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 55237548
2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide
CID 43563703
2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 63786995
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 107535835
2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide
CID 61416167
2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 107536326
4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301586
2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide
CID 102881207
4-bromo-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 43401146

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide (CID 114902803) is 4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide is CN(Cc1cccnc1)c1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide?
The InChIKey is GKJCQKXUHVPCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3S/c1-18(9-10-3-2-6-17-8-10)13-7-11(15)4-5-12(13)14(16)19/h2-8H,9H2,1H3,(H2,16,19).
What are the key properties of 4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide?
4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide has a molecular weight of 336.26 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114902803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).