N-[(3-bromophenyl)-pyridin-4-ylmethyl]methanethioamide

C13H11BrN2S — CID 143594428

IUPACN-[(3-bromophenyl)-pyridin-4-ylmethyl]methanethioamide
SMILESS=CNC(c1ccncc1)c1cccc(Br)c1
InChIInChI=1S/C13H11BrN2S/c14-12-3-1-2-11(8-12)13(16-9-17)10-4-6-15-7-5-10/h1-9,13H,(H,16,17)
InChIKeyFPTUEKJGVFFMKQ-UHFFFAOYSA-N
MW307.22 g/mol
LogP3.48
Rot. Bonds4

About N-[(3-bromophenyl)-pyridin-4-ylmethyl]methanethioamide

N-[(3-bromophenyl)-pyridin-4-ylmethyl]methanethioamide (PubChem CID 143594428) has the molecular formula C13H11BrN2S and a molecular weight of 307.22 g/mol. Its IUPAC name is N-[(3-bromophenyl)-pyridin-4-ylmethyl]methanethioamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)-pyridin-4-ylmethyl]methanethioamide
PubChem CID143594428
Molecular FormulaC13H11BrN2S
Molecular Weight307.22 g/mol
Exact Mass305.98
IUPAC NameN-[(3-bromophenyl)-pyridin-4-ylmethyl]methanethioamide
SMILESS=CNC(c1ccncc1)c1cccc(Br)c1
InChIInChI=1S/C13H11BrN2S/c14-12-3-1-2-11(8-12)13(16-9-17)10-4-6-15-7-5-10/h1-9,13H,(H,16,17)
InChIKeyFPTUEKJGVFFMKQ-UHFFFAOYSA-N
XLogP3.48
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-bromo-1-(3-bromophenyl)propan-2-yl]pyridine
CID 66453944
1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9236941
1-(3-bromophenyl)-1-(3,4-dichlorophenyl)-N-methylmethanamine
CID 43486480
1-(3-bromophenyl)-N-methyl-1-pyrimidin-5-ylmethanamine
CID 62491207
1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine
CID 3592490
N-[(3-bromophenyl)-pyridin-3-ylmethyl]ethanamine
CID 54861187
2-(3-bromophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 75435987
4-[3-(3-bromophenyl)-3-phenylpropyl]pyridine
CID 66666079
[(3-bromophenyl)-phenylmethyl]hydrazine;toluene
CID 145340626
4-[(Z)-2-(3-bromophenyl)ethenyl]pyridine
CID 10038211
2-(3-bromophenyl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide
CID 56932437
(3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid
CID 97324068

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)-pyridin-4-ylmethyl]methanethioamide?
The IUPAC name of N-[(3-bromophenyl)-pyridin-4-ylmethyl]methanethioamide (CID 143594428) is N-[(3-bromophenyl)-pyridin-4-ylmethyl]methanethioamide.
What is the SMILES notation for N-[(3-bromophenyl)-pyridin-4-ylmethyl]methanethioamide?
The canonical SMILES for N-[(3-bromophenyl)-pyridin-4-ylmethyl]methanethioamide is S=CNC(c1ccncc1)c1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)-pyridin-4-ylmethyl]methanethioamide?
The InChIKey is FPTUEKJGVFFMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2S/c14-12-3-1-2-11(8-12)13(16-9-17)10-4-6-15-7-5-10/h1-9,13H,(H,16,17).
What are the key properties of N-[(3-bromophenyl)-pyridin-4-ylmethyl]methanethioamide?
N-[(3-bromophenyl)-pyridin-4-ylmethyl]methanethioamide has a molecular weight of 307.22 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)-pyridin-4-ylmethyl]methanethioamide is sourced from PubChem (CID 143594428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).