N-(4-bromophenyl)-5-carbamothioylpyridine-2-carboxamide

C13H10BrN3OS — CID 63724746

IUPACN-(4-bromophenyl)-5-carbamothioylpyridine-2-carboxamide
SMILESNC(=S)c1ccc(C(=O)Nc2ccc(Br)cc2)nc1
InChIInChI=1S/C13H10BrN3OS/c14-9-2-4-10(5-3-9)17-13(18)11-6-1-8(7-16-11)12(15)19/h1-7H,(H2,15,19)(H,17,18)
InChIKeyFBGPOANGEUEBEN-UHFFFAOYSA-N
MW336.21 g/mol
LogP2.73
Rot. Bonds3

About N-(4-bromophenyl)-5-carbamothioylpyridine-2-carboxamide

N-(4-bromophenyl)-5-carbamothioylpyridine-2-carboxamide (PubChem CID 63724746) has the molecular formula C13H10BrN3OS and a molecular weight of 336.21 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-carbamothioylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-carbamothioylpyridine-2-carboxamide
PubChem CID63724746
Molecular FormulaC13H10BrN3OS
Molecular Weight336.21 g/mol
Exact Mass334.97
IUPAC NameN-(4-bromophenyl)-5-carbamothioylpyridine-2-carboxamide
SMILESNC(=S)c1ccc(C(=O)Nc2ccc(Br)cc2)nc1
InChIInChI=1S/C13H10BrN3OS/c14-9-2-4-10(5-3-9)17-13(18)11-6-1-8(7-16-11)12(15)19/h1-7H,(H2,15,19)(H,17,18)
InChIKeyFBGPOANGEUEBEN-UHFFFAOYSA-N
XLogP2.73
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-carbamothioyl-N-phenylpyridine-2-carboxamide
CID 63723576
5-N-(4-bromophenyl)pyridine-2,5-dicarboxamide
CID 47460208
N-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide
CID 104779033
5-[(4-bromophenyl)carbamoyl]pyridine-2-carboxylic acid
CID 43414649
5-carbamothioyl-N-pyridin-3-ylpyridine-2-carboxamide
CID 63723754
N-(2-bromo-5-chlorophenyl)-5-carbamothioylpyridine-2-carboxamide
CID 81271163
5-amino-N-(4-bromophenyl)pyrazine-2-carboxamide
CID 113381818
5-carbamothioyl-N-(2,6-dichlorophenyl)pyridine-2-carboxamide
CID 65469584
N-(2-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide
CID 63724601
5-carbamothioyl-N-(1,2,4-triazin-3-yl)pyridine-2-carboxamide
CID 114388033
N-(4-bromophenyl)-5-hydrazinylpyrazine-2-carboxamide
CID 107377733
5-carbamothioyl-N-(thiadiazol-5-yl)pyridine-2-carboxamide
CID 114912663

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-carbamothioylpyridine-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-5-carbamothioylpyridine-2-carboxamide (CID 63724746) is N-(4-bromophenyl)-5-carbamothioylpyridine-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-5-carbamothioylpyridine-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-5-carbamothioylpyridine-2-carboxamide is NC(=S)c1ccc(C(=O)Nc2ccc(Br)cc2)nc1.
What is the InChIKey of N-(4-bromophenyl)-5-carbamothioylpyridine-2-carboxamide?
The InChIKey is FBGPOANGEUEBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3OS/c14-9-2-4-10(5-3-9)17-13(18)11-6-1-8(7-16-11)12(15)19/h1-7H,(H2,15,19)(H,17,18).
What are the key properties of N-(4-bromophenyl)-5-carbamothioylpyridine-2-carboxamide?
N-(4-bromophenyl)-5-carbamothioylpyridine-2-carboxamide has a molecular weight of 336.21 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-carbamothioylpyridine-2-carboxamide is sourced from PubChem (CID 63724746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).