2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide

C14H14BrN3S — CID 61416167

IUPAC2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide
SMILESCN(Cc1cccc(Br)c1)c1ncccc1C(N)=S
InChIInChI=1S/C14H14BrN3S/c1-18(9-10-4-2-5-11(15)8-10)14-12(13(16)19)6-3-7-17-14/h2-8H,9H2,1H3,(H2,16,19)
InChIKeyOGYUOTWLGBJJQM-UHFFFAOYSA-N
MW336.26 g/mol
LogP3.11
Rot. Bonds4

About 2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide

2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide (PubChem CID 61416167) has the molecular formula C14H14BrN3S and a molecular weight of 336.26 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide
PubChem CID61416167
Molecular FormulaC14H14BrN3S
Molecular Weight336.26 g/mol
Exact Mass335.01
IUPAC Name2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide
SMILESCN(Cc1cccc(Br)c1)c1ncccc1C(N)=S
InChIInChI=1S/C14H14BrN3S/c1-18(9-10-4-2-5-11(15)8-10)14-12(13(16)19)6-3-7-17-14/h2-8H,9H2,1H3,(H2,16,19)
InChIKeyOGYUOTWLGBJJQM-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

2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide
CID 43563703
3-N-[(3-bromophenyl)methyl]-3-N-methylpyrazine-2,3-diamine
CID 113228946
2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-3-carbothioamide
CID 61442220
5-[(3-bromophenyl)methyl-methylamino]pyridine-2-carbothioamide
CID 115488314
2-[(3-bromophenyl)methyl-methylamino]-3-chloro-N'-hydroxypyridine-4-carboximidamide
CID 136739342
3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide
CID 62967600
2-[methyl(2-methylpropyl)amino]pyridine-3-carbothioamide
CID 43272299
3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 62971074
3-[(3-bromophenyl)methyl-methylamino]pyrazine-2-carbonitrile
CID 62683505
4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 114902803
2-[(4-bromophenyl)methyl-methylamino]pyridine-3-carboxylic acid
CID 45423294
1-[2-[(3-chlorophenyl)methyl-methylamino]-3-pyridinyl]ethanone
CID 103721743

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide (CID 61416167) is 2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide is CN(Cc1cccc(Br)c1)c1ncccc1C(N)=S.
What is the InChIKey of 2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide?
The InChIKey is OGYUOTWLGBJJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3S/c1-18(9-10-4-2-5-11(15)8-10)14-12(13(16)19)6-3-7-17-14/h2-8H,9H2,1H3,(H2,16,19).
What are the key properties of 2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide?
2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide 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 2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide is sourced from PubChem (CID 61416167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).