N-(5-bromo-2-carbamothioylphenyl)-1H-pyrazole-4-carboxamide

C11H9BrN4OS — CID 107798815

IUPACN-(5-bromo-2-carbamothioylphenyl)-1H-pyrazole-4-carboxamide
SMILESNC(=S)c1ccc(Br)cc1NC(=O)c1cn[nH]c1
InChIInChI=1S/C11H9BrN4OS/c12-7-1-2-8(10(13)18)9(3-7)16-11(17)6-4-14-15-5-6/h1-5H,(H2,13,18)(H,14,15)(H,16,17)
InChIKeyOJOXTFJLYMWTHI-UHFFFAOYSA-N
MW325.19 g/mol
LogP2.06
Rot. Bonds3

About N-(5-bromo-2-carbamothioylphenyl)-1H-pyrazole-4-carboxamide

N-(5-bromo-2-carbamothioylphenyl)-1H-pyrazole-4-carboxamide (PubChem CID 107798815) has the molecular formula C11H9BrN4OS and a molecular weight of 325.19 g/mol. Its IUPAC name is N-(5-bromo-2-carbamothioylphenyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-carbamothioylphenyl)-1H-pyrazole-4-carboxamide
PubChem CID107798815
Molecular FormulaC11H9BrN4OS
Molecular Weight325.19 g/mol
Exact Mass323.97
IUPAC NameN-(5-bromo-2-carbamothioylphenyl)-1H-pyrazole-4-carboxamide
SMILESNC(=S)c1ccc(Br)cc1NC(=O)c1cn[nH]c1
InChIInChI=1S/C11H9BrN4OS/c12-7-1-2-8(10(13)18)9(3-7)16-11(17)6-4-14-15-5-6/h1-5H,(H2,13,18)(H,14,15)(H,16,17)
InChIKeyOJOXTFJLYMWTHI-UHFFFAOYSA-N
XLogP2.06
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide
CID 107798702
3-bromo-N-(5-bromo-2-carbamothioylphenyl)benzamide
CID 107798682
N-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide
CID 107798866
N-(4-bromo-2-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 43532914
N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide
CID 107798708
5-bromo-N-(5-bromo-2-carbamothioylphenyl)-2-hydroxybenzamide
CID 107798660
N-(4-bromophenyl)-1H-pyrazole-4-carboxamide
CID 43532863
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)-2-methoxy-2-methylpropanamide
CID 107798759
N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide
CID 82704416

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-1H-pyrazole-4-carboxamide (CID 107798815) is N-(5-bromo-2-carbamothioylphenyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(5-bromo-2-carbamothioylphenyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(5-bromo-2-carbamothioylphenyl)-1H-pyrazole-4-carboxamide is NC(=S)c1ccc(Br)cc1NC(=O)c1cn[nH]c1.
What is the InChIKey of N-(5-bromo-2-carbamothioylphenyl)-1H-pyrazole-4-carboxamide?
The InChIKey is OJOXTFJLYMWTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4OS/c12-7-1-2-8(10(13)18)9(3-7)16-11(17)6-4-14-15-5-6/h1-5H,(H2,13,18)(H,14,15)(H,16,17).
What are the key properties of N-(5-bromo-2-carbamothioylphenyl)-1H-pyrazole-4-carboxamide?
N-(5-bromo-2-carbamothioylphenyl)-1H-pyrazole-4-carboxamide has a molecular weight of 325.19 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-carbamothioylphenyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 107798815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).