N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide

C12H11BrN4OS — CID 82703356

IUPACN-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(Br)cc2C(N)=S)cn1
InChIInChI=1S/C12H11BrN4OS/c1-17-6-7(5-15-17)12(18)16-10-3-2-8(13)4-9(10)11(14)19/h2-6H,1H3,(H2,14,19)(H,16,18)
InChIKeyCPUQBMGWTNWXOS-UHFFFAOYSA-N
MW339.22 g/mol
LogP2.07
Rot. Bonds3

About N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide

N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 82703356) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide
PubChem CID82703356
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC NameN-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(Br)cc2C(N)=S)cn1
InChIInChI=1S/C12H11BrN4OS/c1-17-6-7(5-15-17)12(18)16-10-3-2-8(13)4-9(10)11(14)19/h2-6H,1H3,(H2,14,19)(H,16,18)
InChIKeyCPUQBMGWTNWXOS-UHFFFAOYSA-N
XLogP2.07
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide
CID 28742886
N-(4-bromo-2-carbamothioylphenyl)-2-methylpyrazole-3-carboxamide
CID 82703437
N-(2-carbamoylphenyl)-1-methylpyrazole-4-carboxamide
CID 47011305
N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide
CID 82704416
N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703506
3-bromo-N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703358
N-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide
CID 104785905
3-bromo-N-(4-bromo-2-carbamothioylphenyl)-4-methylbenzamide
CID 82693792
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide
CID 107790494
N-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide
CID 82685683
N-(2-amino-4-chlorophenyl)-1-methylpyrazole-4-carboxamide
CID 28742303
N-(2-bromo-5-methylphenyl)-1-methylpyrazole-4-carboxamide
CID 82757494

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide (CID 82703356) is N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc(Br)cc2C(N)=S)cn1.
What is the InChIKey of N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is CPUQBMGWTNWXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-17-6-7(5-15-17)12(18)16-10-3-2-8(13)4-9(10)11(14)19/h2-6H,1H3,(H2,14,19)(H,16,18).
What are the key properties of N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide?
N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 339.22 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 82703356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).