4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide

C14H14ClIN4OS — CID 996369

IUPAC4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1cc(I)ccc1NC(=S)NC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C14H14ClIN4OS/c1-7-6-9(16)4-5-10(7)17-14(22)18-13(21)12-11(15)8(2)19-20(12)3/h4-6H,1-3H3,(H2,17,18,21,22)
InChIKeyBAYAOWAGNMTNPO-UHFFFAOYSA-N
MW448.72 g/mol
LogP3.42
Rot. Bonds2

About 4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide

4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 996369) has the molecular formula C14H14ClIN4OS and a molecular weight of 448.72 g/mol. Its IUPAC name is 4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID996369
Molecular FormulaC14H14ClIN4OS
Molecular Weight448.72 g/mol
Exact Mass447.96
IUPAC Name4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1cc(I)ccc1NC(=S)NC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C14H14ClIN4OS/c1-7-6-9(16)4-5-10(7)17-14(22)18-13(21)12-11(15)8(2)19-20(12)3/h4-6H,1-3H3,(H2,17,18,21,22)
InChIKeyBAYAOWAGNMTNPO-UHFFFAOYSA-N
XLogP3.42
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.72
LogP ≤ 53.42
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-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-1,3-dimethylpyrazole-5-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-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide (CID 996369) is 4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide is Cc1cc(I)ccc1NC(=S)NC(=O)c1c(Cl)c(C)nn1C.
What is the InChIKey of 4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is BAYAOWAGNMTNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClIN4OS/c1-7-6-9(16)4-5-10(7)17-14(22)18-13(21)12-11(15)8(2)19-20(12)3/h4-6H,1-3H3,(H2,17,18,21,22).
What are the key properties of 4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 448.72 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 996369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).