N-[(3,5-dichlorophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide

C12H10Cl2N4OS — CID 755207

IUPACN-[(3,5-dichlorophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H10Cl2N4OS/c1-18-10(2-3-15-18)11(19)17-12(20)16-9-5-7(13)4-8(14)6-9/h2-6H,1H3,(H2,16,17,19,20)
InChIKeyOEJQHYYIKNHAPF-UHFFFAOYSA-N
MW329.21 g/mol
LogP2.85
Rot. Bonds2

About N-[(3,5-dichlorophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide

N-[(3,5-dichlorophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide (PubChem CID 755207) has the molecular formula C12H10Cl2N4OS and a molecular weight of 329.21 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide
PubChem CID755207
Molecular FormulaC12H10Cl2N4OS
Molecular Weight329.21 g/mol
Exact Mass328.00
IUPAC NameN-[(3,5-dichlorophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H10Cl2N4OS/c1-18-10(2-3-15-18)11(19)17-12(20)16-9-5-7(13)4-8(14)6-9/h2-6H,1H3,(H2,16,17,19,20)
InChIKeyOEJQHYYIKNHAPF-UHFFFAOYSA-N
XLogP2.85
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3,5-dichlorophenyl)carbamothioyl]-2-methylpyrazole-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 N-[(3,5-dichlorophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(3,5-dichlorophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide (CID 755207) is N-[(3,5-dichlorophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3,5-dichlorophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3,5-dichlorophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[(3,5-dichlorophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is OEJQHYYIKNHAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4OS/c1-18-10(2-3-15-18)11(19)17-12(20)16-9-5-7(13)4-8(14)6-9/h2-6H,1H3,(H2,16,17,19,20).
What are the key properties of N-[(3,5-dichlorophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide?
N-[(3,5-dichlorophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 329.21 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 755207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).