4-methyl-N-(pyrrolidine-1-carbothioyl)benzamide

C13H16N2OS — CID 797439

IUPAC4-methyl-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESCc1ccc(C(=O)NC(=S)N2CCCC2)cc1
InChIInChI=1S/C13H16N2OS/c1-10-4-6-11(7-5-10)12(16)14-13(17)15-8-2-3-9-15/h4-7H,2-3,8-9H2,1H3,(H,14,16,17)
InChIKeyBWDLOJUUEPLLNS-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.11
Rot. Bonds1

About 4-methyl-N-(pyrrolidine-1-carbothioyl)benzamide

4-methyl-N-(pyrrolidine-1-carbothioyl)benzamide (PubChem CID 797439) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-methyl-N-(pyrrolidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name4-methyl-N-(pyrrolidine-1-carbothioyl)benzamide
PubChem CID797439
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name4-methyl-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESCc1ccc(C(=O)NC(=S)N2CCCC2)cc1
InChIInChI=1S/C13H16N2OS/c1-10-4-6-11(7-5-10)12(16)14-13(17)15-8-2-3-9-15/h4-7H,2-3,8-9H2,1H3,(H,14,16,17)
InChIKeyBWDLOJUUEPLLNS-UHFFFAOYSA-N
XLogP2.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.11
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 4-methyl-N-(pyrrolidine-1-carbothioyl)benzamide?
The IUPAC name of 4-methyl-N-(pyrrolidine-1-carbothioyl)benzamide (CID 797439) is 4-methyl-N-(pyrrolidine-1-carbothioyl)benzamide.
What is the SMILES notation for 4-methyl-N-(pyrrolidine-1-carbothioyl)benzamide?
The canonical SMILES for 4-methyl-N-(pyrrolidine-1-carbothioyl)benzamide is Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1.
What is the InChIKey of 4-methyl-N-(pyrrolidine-1-carbothioyl)benzamide?
The InChIKey is BWDLOJUUEPLLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-10-4-6-11(7-5-10)12(16)14-13(17)15-8-2-3-9-15/h4-7H,2-3,8-9H2,1H3,(H,14,16,17).
What are the key properties of 4-methyl-N-(pyrrolidine-1-carbothioyl)benzamide?
4-methyl-N-(pyrrolidine-1-carbothioyl)benzamide has a molecular weight of 248.35 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(pyrrolidine-1-carbothioyl)benzamide is sourced from PubChem (CID 797439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).