3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide

C12H10BrClN4OS — CID 107999079

IUPAC3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide
SMILESCn1ncc(C(N)=S)c1NC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H10BrClN4OS/c1-18-11(7(5-16-18)10(15)20)17-12(19)6-2-3-9(14)8(13)4-6/h2-5H,1H3,(H2,15,20)(H,17,19)
InChIKeyPMTSTNIZSMVXFS-UHFFFAOYSA-N
MW373.66 g/mol
LogP2.72
Rot. Bonds3

About 3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide

3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide (PubChem CID 107999079) has the molecular formula C12H10BrClN4OS and a molecular weight of 373.66 g/mol. Its IUPAC name is 3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide
PubChem CID107999079
Molecular FormulaC12H10BrClN4OS
Molecular Weight373.66 g/mol
Exact Mass371.94
IUPAC Name3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide
SMILESCn1ncc(C(N)=S)c1NC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H10BrClN4OS/c1-18-11(7(5-16-18)10(15)20)17-12(19)6-2-3-9(14)8(13)4-6/h2-5H,1H3,(H2,15,20)(H,17,19)
InChIKeyPMTSTNIZSMVXFS-UHFFFAOYSA-N
XLogP2.72
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.66
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide 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-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,5-dichlorobenzamide
CID 79499109
N-(4-carbamothioyl-1-methylpyrazol-5-yl)pyridine-4-carboxamide
CID 79499854
4-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylbenzamide
CID 79500058
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-chloro-2-fluorobenzamide
CID 79499352
N-(4-carbamothioyl-1-methylpyrazol-5-yl)thiophene-3-carboxamide
CID 79499113
ethyl 5-[(3,4-dichlorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761476
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,4-difluorobenzamide
CID 79499966
N-(4-carbamothioyl-1-methylpyrazol-5-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 103118045
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide
CID 79500593
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 79500369
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-methylfuran-2-carboxamide
CID 79499856
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-fluoropyridine-4-carboxamide
CID 79500482

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide?
The IUPAC name of 3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide (CID 107999079) is 3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide.
What is the SMILES notation for 3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide?
The canonical SMILES for 3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide is Cn1ncc(C(N)=S)c1NC(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide?
The InChIKey is PMTSTNIZSMVXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN4OS/c1-18-11(7(5-16-18)10(15)20)17-12(19)6-2-3-9(14)8(13)4-6/h2-5H,1H3,(H2,15,20)(H,17,19).
What are the key properties of 3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide?
3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide has a molecular weight of 373.66 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide is sourced from PubChem (CID 107999079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).