4-tert-butyl-N-(pyrrolidine-1-carbothioyl)benzamide

C16H22N2OS — CID 833348

IUPAC4-tert-butyl-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)N2CCCC2)cc1
InChIInChI=1S/C16H22N2OS/c1-16(2,3)13-8-6-12(7-9-13)14(19)17-15(20)18-10-4-5-11-18/h6-9H,4-5,10-11H2,1-3H3,(H,17,19,20)
InChIKeyAXIVEKSLVVRMNI-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.09
Rot. Bonds1

About 4-tert-butyl-N-(pyrrolidine-1-carbothioyl)benzamide

4-tert-butyl-N-(pyrrolidine-1-carbothioyl)benzamide (PubChem CID 833348) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 4-tert-butyl-N-(pyrrolidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(pyrrolidine-1-carbothioyl)benzamide
PubChem CID833348
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name4-tert-butyl-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)N2CCCC2)cc1
InChIInChI=1S/C16H22N2OS/c1-16(2,3)13-8-6-12(7-9-13)14(19)17-15(20)18-10-4-5-11-18/h6-9H,4-5,10-11H2,1-3H3,(H,17,19,20)
InChIKeyAXIVEKSLVVRMNI-UHFFFAOYSA-N
XLogP3.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.09
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-tert-butyl-N-(pyrrolidine-1-carbothioyl)benzamide?
The IUPAC name of 4-tert-butyl-N-(pyrrolidine-1-carbothioyl)benzamide (CID 833348) is 4-tert-butyl-N-(pyrrolidine-1-carbothioyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(pyrrolidine-1-carbothioyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(pyrrolidine-1-carbothioyl)benzamide is CC(C)(C)c1ccc(C(=O)NC(=S)N2CCCC2)cc1.
What is the InChIKey of 4-tert-butyl-N-(pyrrolidine-1-carbothioyl)benzamide?
The InChIKey is AXIVEKSLVVRMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-16(2,3)13-8-6-12(7-9-13)14(19)17-15(20)18-10-4-5-11-18/h6-9H,4-5,10-11H2,1-3H3,(H,17,19,20).
What are the key properties of 4-tert-butyl-N-(pyrrolidine-1-carbothioyl)benzamide?
4-tert-butyl-N-(pyrrolidine-1-carbothioyl)benzamide has a molecular weight of 290.43 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(pyrrolidine-1-carbothioyl)benzamide is sourced from PubChem (CID 833348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).