2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-carbamothioylphenyl)acetamide

C14H15BrN4OS — CID 62128720

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-carbamothioylphenyl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(C(N)=S)cc2)c(C)c1Br
InChIInChI=1S/C14H15BrN4OS/c1-8-13(15)9(2)19(18-8)7-12(20)17-11-5-3-10(4-6-11)14(16)21/h3-6H,7H2,1-2H3,(H2,16,21)(H,17,20)
InChIKeyOPUOEWJAOVVMAC-UHFFFAOYSA-N
MW367.27 g/mol
LogP2.54
Rot. Bonds4

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-carbamothioylphenyl)acetamide

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-carbamothioylphenyl)acetamide (PubChem CID 62128720) has the molecular formula C14H15BrN4OS and a molecular weight of 367.27 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-carbamothioylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-carbamothioylphenyl)acetamide
PubChem CID62128720
Molecular FormulaC14H15BrN4OS
Molecular Weight367.27 g/mol
Exact Mass366.01
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-carbamothioylphenyl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(C(N)=S)cc2)c(C)c1Br
InChIInChI=1S/C14H15BrN4OS/c1-8-13(15)9(2)19(18-8)7-12(20)17-11-5-3-10(4-6-11)14(16)21/h3-6H,7H2,1-2H3,(H2,16,21)(H,17,20)
InChIKeyOPUOEWJAOVVMAC-UHFFFAOYSA-N
XLogP2.54
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 52.54
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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 15943425
ethyl 4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioylamino]benzoate
CID 19584606
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-hydroxyphenyl)acetamide
CID 19525702
N-(4-acetylphenyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 19559886
N-(5-amino-2-methylphenyl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide
CID 62057473
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-phenylpropanamide
CID 19559927
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
CID 5153048
N-(4-fluorophenyl)-2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]acetamide
CID 43647382
N-(4-carbamothioylphenyl)-2-(5,6-dimethylbenzimidazol-1-yl)acetamide
CID 39147973
N-(4-carbamothioylphenyl)-2-(3-methyl-2-oxo-1-pyridinyl)acetamide
CID 63172560
2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(4-chlorophenyl)acetamide
CID 43647566
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-hydroxyphenyl)acetamide
CID 19525429

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-carbamothioylphenyl)acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-carbamothioylphenyl)acetamide (CID 62128720) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-carbamothioylphenyl)acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-carbamothioylphenyl)acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-carbamothioylphenyl)acetamide is Cc1nn(CC(=O)Nc2ccc(C(N)=S)cc2)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-carbamothioylphenyl)acetamide?
The InChIKey is OPUOEWJAOVVMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4OS/c1-8-13(15)9(2)19(18-8)7-12(20)17-11-5-3-10(4-6-11)14(16)21/h3-6H,7H2,1-2H3,(H2,16,21)(H,17,20).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-carbamothioylphenyl)acetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-carbamothioylphenyl)acetamide has a molecular weight of 367.27 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-carbamothioylphenyl)acetamide is sourced from PubChem (CID 62128720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).