4-[(4-bromopyrazol-1-yl)methyl]-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]benzamide

C20H18BrN5O3S — CID 3602772

IUPAC4-[(4-bromopyrazol-1-yl)methyl]-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]benzamide
SMILESCc1cc(C)c(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18BrN5O3S/c1-12-7-13(2)18(17(8-12)26(28)29)23-20(30)24-19(27)15-5-3-14(4-6-15)10-25-11-16(21)9-22-25/h3-9,11H,10H2,1-2H3,(H2,23,24,27,30)
InChIKeyFTAGPTBDIRNXQI-UHFFFAOYSA-N
MW488.37 g/mol
LogP4.35
Rot. Bonds5

About 4-[(4-bromopyrazol-1-yl)methyl]-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]benzamide

4-[(4-bromopyrazol-1-yl)methyl]-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]benzamide (PubChem CID 3602772) has the molecular formula C20H18BrN5O3S and a molecular weight of 488.37 g/mol. Its IUPAC name is 4-[(4-bromopyrazol-1-yl)methyl]-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-[(4-bromopyrazol-1-yl)methyl]-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]benzamide
PubChem CID3602772
Molecular FormulaC20H18BrN5O3S
Molecular Weight488.37 g/mol
Exact Mass487.03
IUPAC Name4-[(4-bromopyrazol-1-yl)methyl]-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]benzamide
SMILESCc1cc(C)c(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18BrN5O3S/c1-12-7-13(2)18(17(8-12)26(28)29)23-20(30)24-19(27)15-5-3-14(4-6-15)10-25-11-16(21)9-22-25/h3-9,11H,10H2,1-2H3,(H2,23,24,27,30)
InChIKeyFTAGPTBDIRNXQI-UHFFFAOYSA-N
XLogP4.35
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromopyrazol-1-yl)methyl]-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 4-[(4-bromopyrazol-1-yl)methyl]-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]benzamide (CID 3602772) is 4-[(4-bromopyrazol-1-yl)methyl]-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-[(4-bromopyrazol-1-yl)methyl]-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-[(4-bromopyrazol-1-yl)methyl]-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]benzamide is Cc1cc(C)c(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-bromopyrazol-1-yl)methyl]-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is FTAGPTBDIRNXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O3S/c1-12-7-13(2)18(17(8-12)26(28)29)23-20(30)24-19(27)15-5-3-14(4-6-15)10-25-11-16(21)9-22-25/h3-9,11H,10H2,1-2H3,(H2,23,24,27,30).
What are the key properties of 4-[(4-bromopyrazol-1-yl)methyl]-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]benzamide?
4-[(4-bromopyrazol-1-yl)methyl]-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 488.37 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromopyrazol-1-yl)methyl]-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 3602772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).