N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide

C13H10BrN3OS — CID 82704416

IUPACN-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide
SMILESNC(=S)c1cc(Br)ccc1NC(=O)c1ccncc1
InChIInChI=1S/C13H10BrN3OS/c14-9-1-2-11(10(7-9)12(15)19)17-13(18)8-3-5-16-6-4-8/h1-7H,(H2,15,19)(H,17,18)
InChIKeyBDNIQTMQNMIEGS-UHFFFAOYSA-N
MW336.21 g/mol
LogP2.73
Rot. Bonds3

About N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide

N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide (PubChem CID 82704416) has the molecular formula C13H10BrN3OS and a molecular weight of 336.21 g/mol. Its IUPAC name is N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide
PubChem CID82704416
Molecular FormulaC13H10BrN3OS
Molecular Weight336.21 g/mol
Exact Mass334.97
IUPAC NameN-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide
SMILESNC(=S)c1cc(Br)ccc1NC(=O)c1ccncc1
InChIInChI=1S/C13H10BrN3OS/c14-9-1-2-11(10(7-9)12(15)19)17-13(18)8-3-5-16-6-4-8/h1-7H,(H2,15,19)(H,17,18)
InChIKeyBDNIQTMQNMIEGS-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

N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703506
3-bromo-N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703358
N-(4-bromo-2-carbamothioylphenyl)-1H-pyrazole-5-carboxamide
CID 82704410
N-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide
CID 104785905
N-(4-bromo-2-carbamothioylphenyl)-2-methylpyrazole-3-carboxamide
CID 82703437
N-(4-bromo-2-carbamothioylphenyl)-2-methoxypyridine-3-carboxamide
CID 82695069
3-bromo-N-(4-bromo-2-carbamothioylphenyl)-4-methylbenzamide
CID 82693792
N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide
CID 82703356
N-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide
CID 107798702
N-(5-bromo-2-fluorophenyl)pyridine-4-carboxamide
CID 110779492
N-(4-bromo-2-methoxyphenyl)pyridine-4-carboxamide
CID 2174953
N-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide
CID 82695357

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide?
The IUPAC name of N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide (CID 82704416) is N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide is NC(=S)c1cc(Br)ccc1NC(=O)c1ccncc1.
What is the InChIKey of N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide?
The InChIKey is BDNIQTMQNMIEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3OS/c14-9-1-2-11(10(7-9)12(15)19)17-13(18)8-3-5-16-6-4-8/h1-7H,(H2,15,19)(H,17,18).
What are the key properties of N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide?
N-(4-bromo-2-carbamothioylphenyl)pyridine-4-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-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 82704416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).