N-(4-bromo-2-carbamothioylphenyl)-2-methylpyrazole-3-carboxamide

C12H11BrN4OS — CID 82703437

IUPACN-(4-bromo-2-carbamothioylphenyl)-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C12H11BrN4OS/c1-17-10(4-5-15-17)12(18)16-9-3-2-7(13)6-8(9)11(14)19/h2-6H,1H3,(H2,14,19)(H,16,18)
InChIKeyPRNZNTIDPOYIOH-UHFFFAOYSA-N
MW339.22 g/mol
LogP2.07
Rot. Bonds3

About N-(4-bromo-2-carbamothioylphenyl)-2-methylpyrazole-3-carboxamide

N-(4-bromo-2-carbamothioylphenyl)-2-methylpyrazole-3-carboxamide (PubChem CID 82703437) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is N-(4-bromo-2-carbamothioylphenyl)-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-carbamothioylphenyl)-2-methylpyrazole-3-carboxamide
PubChem CID82703437
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC NameN-(4-bromo-2-carbamothioylphenyl)-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C12H11BrN4OS/c1-17-10(4-5-15-17)12(18)16-9-3-2-7(13)6-8(9)11(14)19/h2-6H,1H3,(H2,14,19)(H,16,18)
InChIKeyPRNZNTIDPOYIOH-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-(2,4-dibromophenyl)-2-methylpyrazole-3-carboxamide
CID 47083946
N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide
CID 82703356
N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide
CID 82704416
N-(4-bromo-2-carbamothioylphenyl)-1H-pyrazole-5-carboxamide
CID 82704410
N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703506
N-(2-bromo-4-sulfamoylphenyl)-2-methylpyrazole-3-carboxamide
CID 61129736
3-bromo-N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703358
N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide
CID 82703957
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)-2-fluoro-5-methylbenzamide
CID 82695396
1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea
CID 82703964

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-2-methylpyrazole-3-carboxamide (CID 82703437) is N-(4-bromo-2-carbamothioylphenyl)-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-carbamothioylphenyl)-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-carbamothioylphenyl)-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)Nc1ccc(Br)cc1C(N)=S.
What is the InChIKey of N-(4-bromo-2-carbamothioylphenyl)-2-methylpyrazole-3-carboxamide?
The InChIKey is PRNZNTIDPOYIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-17-10(4-5-15-17)12(18)16-9-3-2-7(13)6-8(9)11(14)19/h2-6H,1H3,(H2,14,19)(H,16,18).
What are the key properties of N-(4-bromo-2-carbamothioylphenyl)-2-methylpyrazole-3-carboxamide?
N-(4-bromo-2-carbamothioylphenyl)-2-methylpyrazole-3-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)-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 82703437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).