N-[2-(carbamothioylamino)ethyl]-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide

C24H22ClN5O3S3 — CID 141333872

About N-[2-(carbamothioylamino)ethyl]-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide

N-[2-(carbamothioylamino)ethyl]-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide (PubChem CID 141333872) has the molecular formula C24H22ClN5O3S3 and a molecular weight of 560.13 g/mol. Its IUPAC name is N-[2-(carbamothioylamino)ethyl]-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(carbamothioylamino)ethyl]-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide
• PubChem CID: 141333872
• Molecular Formula: C24H22ClN5O3S3
• Molecular Weight: 560.13 g/mol
• Exact Mass: 559.06
• IUPAC Name: N-[2-(carbamothioylamino)ethyl]-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide
• SMILES: CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=O)NCCNC(N)=S)nn3-c3ccccc3Cl)s2)c1
• InChI: InChI=1S/C24H22ClN5O3S3/c1-36(32,33)16-6-4-5-15(13-16)21-9-10-22(35-21)20-14-18(23(31)27-11-12-28-24(26)34)29-30(20)19-8-3-2-7-17(19)25/h2-10,13-14H,11-12H2,1H3,(H,27,31)(H3,26,28,34)
• InChIKey: JVFFYZHMDXOKBC-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 119.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.13
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(carbamothioylamino)ethyl]-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide?

The IUPAC name of N-[2-(carbamothioylamino)ethyl]-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide (CID 141333872) is N-[2-(carbamothioylamino)ethyl]-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[2-(carbamothioylamino)ethyl]-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide?

The canonical SMILES for N-[2-(carbamothioylamino)ethyl]-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=O)NCCNC(N)=S)nn3-c3ccccc3Cl)s2)c1.

What is the InChIKey of N-[2-(carbamothioylamino)ethyl]-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide?

The InChIKey is JVFFYZHMDXOKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3S3/c1-36(32,33)16-6-4-5-15(13-16)21-9-10-22(35-21)20-14-18(23(31)27-11-12-28-24(26)34)29-30(20)19-8-3-2-7-17(19)25/h2-10,13-14H,11-12H2,1H3,(H,27,31)(H3,26,28,34).

What are the key properties of N-[2-(carbamothioylamino)ethyl]-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide?

N-[2-(carbamothioylamino)ethyl]-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide has a molecular weight of 560.13 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(carbamothioylamino)ethyl]-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 141333872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).