5-[(3-bromophenyl)methyl-methylamino]pyridine-2-carbothioamide

C14H14BrN3S — CID 115488314

IUPAC5-[(3-bromophenyl)methyl-methylamino]pyridine-2-carbothioamide
SMILESCN(Cc1cccc(Br)c1)c1ccc(C(N)=S)nc1
InChIInChI=1S/C14H14BrN3S/c1-18(9-10-3-2-4-11(15)7-10)12-5-6-13(14(16)19)17-8-12/h2-8H,9H2,1H3,(H2,16,19)
InChIKeySZORGGYGVTVORF-UHFFFAOYSA-N
MW336.26 g/mol
LogP3.11
Rot. Bonds4

About 5-[(3-bromophenyl)methyl-methylamino]pyridine-2-carbothioamide

5-[(3-bromophenyl)methyl-methylamino]pyridine-2-carbothioamide (PubChem CID 115488314) has the molecular formula C14H14BrN3S and a molecular weight of 336.26 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methyl-methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(3-bromophenyl)methyl-methylamino]pyridine-2-carbothioamide
PubChem CID115488314
Molecular FormulaC14H14BrN3S
Molecular Weight336.26 g/mol
Exact Mass335.01
IUPAC Name5-[(3-bromophenyl)methyl-methylamino]pyridine-2-carbothioamide
SMILESCN(Cc1cccc(Br)c1)c1ccc(C(N)=S)nc1
InChIInChI=1S/C14H14BrN3S/c1-18(9-10-3-2-4-11(15)7-10)12-5-6-13(14(16)19)17-8-12/h2-8H,9H2,1H3,(H2,16,19)
InChIKeySZORGGYGVTVORF-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

5-[(3-bromophenyl)methyl-methylamino]-N'-hydroxypyridine-2-carboximidamide
CID 136990531
3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 62971074
2-amino-5-[(3-bromophenyl)methyl-methylamino]benzamide
CID 61416275
2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide
CID 61416167
4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline
CID 63786530
5-[(3-bromophenyl)methoxy]pyrazine-2-carbothioamide
CID 82827307
5-[methyl(2-thiophen-2-ylethyl)amino]pyridine-2-carbothioamide
CID 113320985
5-[(4-bromophenyl)methyl-methylamino]pyridine-2-carboximidamide
CID 115489551
5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-2-carbothioamide
CID 115488282
methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate
CID 63423524
2-bromo-4-[(3-bromophenyl)methyl-methylamino]benzenecarboximidamide
CID 107279167
N-[(3-bromophenyl)methyl]-N,3-dimethylaniline
CID 55193940

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methyl-methylamino]pyridine-2-carbothioamide?
The IUPAC name of 5-[(3-bromophenyl)methyl-methylamino]pyridine-2-carbothioamide (CID 115488314) is 5-[(3-bromophenyl)methyl-methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(3-bromophenyl)methyl-methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(3-bromophenyl)methyl-methylamino]pyridine-2-carbothioamide is CN(Cc1cccc(Br)c1)c1ccc(C(N)=S)nc1.
What is the InChIKey of 5-[(3-bromophenyl)methyl-methylamino]pyridine-2-carbothioamide?
The InChIKey is SZORGGYGVTVORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3S/c1-18(9-10-3-2-4-11(15)7-10)12-5-6-13(14(16)19)17-8-12/h2-8H,9H2,1H3,(H2,16,19).
What are the key properties of 5-[(3-bromophenyl)methyl-methylamino]pyridine-2-carbothioamide?
5-[(3-bromophenyl)methyl-methylamino]pyridine-2-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 5-[(3-bromophenyl)methyl-methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 115488314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).