4-bromo-1-ethyl-N-[(4-iodo-2-methylphenyl)carbamothioyl]pyrazole-3-carboxamide

C14H14BrIN4OS — CID 994531

IUPAC4-bromo-1-ethyl-N-[(4-iodo-2-methylphenyl)carbamothioyl]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NC(=S)Nc2ccc(I)cc2C)n1
InChIInChI=1S/C14H14BrIN4OS/c1-3-20-7-10(15)12(19-20)13(21)18-14(22)17-11-5-4-9(16)6-8(11)2/h4-7H,3H2,1-2H3,(H2,17,18,21,22)
InChIKeyNGHYSSSCFRFCFU-UHFFFAOYSA-N
MW493.17 g/mol
LogP3.71
Rot. Bonds3

About 4-bromo-1-ethyl-N-[(4-iodo-2-methylphenyl)carbamothioyl]pyrazole-3-carboxamide

4-bromo-1-ethyl-N-[(4-iodo-2-methylphenyl)carbamothioyl]pyrazole-3-carboxamide (PubChem CID 994531) has the molecular formula C14H14BrIN4OS and a molecular weight of 493.17 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[(4-iodo-2-methylphenyl)carbamothioyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-[(4-iodo-2-methylphenyl)carbamothioyl]pyrazole-3-carboxamide
PubChem CID994531
Molecular FormulaC14H14BrIN4OS
Molecular Weight493.17 g/mol
Exact Mass491.91
IUPAC Name4-bromo-1-ethyl-N-[(4-iodo-2-methylphenyl)carbamothioyl]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NC(=S)Nc2ccc(I)cc2C)n1
InChIInChI=1S/C14H14BrIN4OS/c1-3-20-7-10(15)12(19-20)13(21)18-14(22)17-11-5-4-9(16)6-8(11)2/h4-7H,3H2,1-2H3,(H2,17,18,21,22)
InChIKeyNGHYSSSCFRFCFU-UHFFFAOYSA-N
XLogP3.71
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.17
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-1-ethyl-N-[(4-iodo-2-methylphenyl)carbamothioyl]pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-[(4-iodo-2-methylphenyl)carbamothioyl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-[(4-iodo-2-methylphenyl)carbamothioyl]pyrazole-3-carboxamide (CID 994531) is 4-bromo-1-ethyl-N-[(4-iodo-2-methylphenyl)carbamothioyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-[(4-iodo-2-methylphenyl)carbamothioyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-[(4-iodo-2-methylphenyl)carbamothioyl]pyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)NC(=S)Nc2ccc(I)cc2C)n1.
What is the InChIKey of 4-bromo-1-ethyl-N-[(4-iodo-2-methylphenyl)carbamothioyl]pyrazole-3-carboxamide?
The InChIKey is NGHYSSSCFRFCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrIN4OS/c1-3-20-7-10(15)12(19-20)13(21)18-14(22)17-11-5-4-9(16)6-8(11)2/h4-7H,3H2,1-2H3,(H2,17,18,21,22).
What are the key properties of 4-bromo-1-ethyl-N-[(4-iodo-2-methylphenyl)carbamothioyl]pyrazole-3-carboxamide?
4-bromo-1-ethyl-N-[(4-iodo-2-methylphenyl)carbamothioyl]pyrazole-3-carboxamide has a molecular weight of 493.17 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-[(4-iodo-2-methylphenyl)carbamothioyl]pyrazole-3-carboxamide is sourced from PubChem (CID 994531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).