2-chloro-N-(pyrrolidine-1-carbothioyl)benzamide

C12H13ClN2OS — CID 2921335

IUPAC2-chloro-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCCC1)c1ccccc1Cl
InChIInChI=1S/C12H13ClN2OS/c13-10-6-2-1-5-9(10)11(16)14-12(17)15-7-3-4-8-15/h1-2,5-6H,3-4,7-8H2,(H,14,16,17)
InChIKeyKSFKCTVTBITYBW-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.45
Rot. Bonds1

About 2-chloro-N-(pyrrolidine-1-carbothioyl)benzamide

2-chloro-N-(pyrrolidine-1-carbothioyl)benzamide (PubChem CID 2921335) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 2-chloro-N-(pyrrolidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(pyrrolidine-1-carbothioyl)benzamide
PubChem CID2921335
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name2-chloro-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCCC1)c1ccccc1Cl
InChIInChI=1S/C12H13ClN2OS/c13-10-6-2-1-5-9(10)11(16)14-12(17)15-7-3-4-8-15/h1-2,5-6H,3-4,7-8H2,(H,14,16,17)
InChIKeyKSFKCTVTBITYBW-UHFFFAOYSA-N
XLogP2.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.45
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-chloro-N-(pyrrolidine-1-carbothioyl)benzamide?
The IUPAC name of 2-chloro-N-(pyrrolidine-1-carbothioyl)benzamide (CID 2921335) is 2-chloro-N-(pyrrolidine-1-carbothioyl)benzamide.
What is the SMILES notation for 2-chloro-N-(pyrrolidine-1-carbothioyl)benzamide?
The canonical SMILES for 2-chloro-N-(pyrrolidine-1-carbothioyl)benzamide is O=C(NC(=S)N1CCCC1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-(pyrrolidine-1-carbothioyl)benzamide?
The InChIKey is KSFKCTVTBITYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c13-10-6-2-1-5-9(10)11(16)14-12(17)15-7-3-4-8-15/h1-2,5-6H,3-4,7-8H2,(H,14,16,17).
What are the key properties of 2-chloro-N-(pyrrolidine-1-carbothioyl)benzamide?
2-chloro-N-(pyrrolidine-1-carbothioyl)benzamide has a molecular weight of 268.77 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(pyrrolidine-1-carbothioyl)benzamide is sourced from PubChem (CID 2921335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).