N-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide

C12H9BrN4OS — CID 107798702

IUPACN-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide
SMILESNC(=S)c1ccc(Br)cc1NC(=O)c1cncnc1
InChIInChI=1S/C12H9BrN4OS/c13-8-1-2-9(11(14)19)10(3-8)17-12(18)7-4-15-6-16-5-7/h1-6H,(H2,14,19)(H,17,18)
InChIKeyQGCHFGQHSISUOQ-UHFFFAOYSA-N
MW337.20 g/mol
LogP2.13
Rot. Bonds3

About N-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide

N-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide (PubChem CID 107798702) has the molecular formula C12H9BrN4OS and a molecular weight of 337.20 g/mol. Its IUPAC name is N-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide
PubChem CID107798702
Molecular FormulaC12H9BrN4OS
Molecular Weight337.20 g/mol
Exact Mass335.97
IUPAC NameN-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide
SMILESNC(=S)c1ccc(Br)cc1NC(=O)c1cncnc1
InChIInChI=1S/C12H9BrN4OS/c13-8-1-2-9(11(14)19)10(3-8)17-12(18)7-4-15-6-16-5-7/h1-6H,(H2,14,19)(H,17,18)
InChIKeyQGCHFGQHSISUOQ-UHFFFAOYSA-N
XLogP2.13
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide
CID 107798866
N-(5-bromo-2-carbamothioylphenyl)-1H-pyrazole-4-carboxamide
CID 107798815
3-bromo-N-(5-bromo-2-carbamothioylphenyl)benzamide
CID 107798682
N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide
CID 107798708
5-bromo-N-(5-bromo-2-carbamothioylphenyl)-2-hydroxybenzamide
CID 107798660
N-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide
CID 104785905
N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide
CID 82704416
N-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide
CID 107798721
N-(5-bromo-2-carbamothioylphenyl)-4-chloro-2-hydroxybenzamide
CID 107798593
N-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide
CID 107798592
N-(5-bromo-2-carbamothioylphenyl)cyclopropanecarboxamide
CID 107798666
N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703506

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide (CID 107798702) is N-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide is NC(=S)c1ccc(Br)cc1NC(=O)c1cncnc1.
What is the InChIKey of N-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide?
The InChIKey is QGCHFGQHSISUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4OS/c13-8-1-2-9(11(14)19)10(3-8)17-12(18)7-4-15-6-16-5-7/h1-6H,(H2,14,19)(H,17,18).
What are the key properties of N-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide?
N-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide has a molecular weight of 337.20 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 107798702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).