2,4-dichloro-N-(pyrrolidine-1-carbothioyl)benzamide

C12H12Cl2N2OS — CID 694365

IUPAC2,4-dichloro-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N2OS/c13-8-3-4-9(10(14)7-8)11(17)15-12(18)16-5-1-2-6-16/h3-4,7H,1-2,5-6H2,(H,15,17,18)
InChIKeyDIXZWKCCXZNUGS-UHFFFAOYSA-N
MW303.21 g/mol
LogP3.10
Rot. Bonds1

About 2,4-dichloro-N-(pyrrolidine-1-carbothioyl)benzamide

2,4-dichloro-N-(pyrrolidine-1-carbothioyl)benzamide (PubChem CID 694365) has the molecular formula C12H12Cl2N2OS and a molecular weight of 303.21 g/mol. Its IUPAC name is 2,4-dichloro-N-(pyrrolidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-(pyrrolidine-1-carbothioyl)benzamide
PubChem CID694365
Molecular FormulaC12H12Cl2N2OS
Molecular Weight303.21 g/mol
Exact Mass302.00
IUPAC Name2,4-dichloro-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N2OS/c13-8-3-4-9(10(14)7-8)11(17)15-12(18)16-5-1-2-6-16/h3-4,7H,1-2,5-6H2,(H,15,17,18)
InChIKeyDIXZWKCCXZNUGS-UHFFFAOYSA-N
XLogP3.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(pyrrolidine-1-carbothioyl)benzamide?
The IUPAC name of 2,4-dichloro-N-(pyrrolidine-1-carbothioyl)benzamide (CID 694365) is 2,4-dichloro-N-(pyrrolidine-1-carbothioyl)benzamide.
What is the SMILES notation for 2,4-dichloro-N-(pyrrolidine-1-carbothioyl)benzamide?
The canonical SMILES for 2,4-dichloro-N-(pyrrolidine-1-carbothioyl)benzamide is O=C(NC(=S)N1CCCC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-(pyrrolidine-1-carbothioyl)benzamide?
The InChIKey is DIXZWKCCXZNUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2OS/c13-8-3-4-9(10(14)7-8)11(17)15-12(18)16-5-1-2-6-16/h3-4,7H,1-2,5-6H2,(H,15,17,18).
What are the key properties of 2,4-dichloro-N-(pyrrolidine-1-carbothioyl)benzamide?
2,4-dichloro-N-(pyrrolidine-1-carbothioyl)benzamide has a molecular weight of 303.21 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(pyrrolidine-1-carbothioyl)benzamide is sourced from PubChem (CID 694365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).