N-tert-butyl-4-(4-chlorobenzoyl)piperidine-1-carbothioamide

C17H23ClN2OS — CID 1438318

IUPACN-tert-butyl-4-(4-chlorobenzoyl)piperidine-1-carbothioamide
SMILESCC(C)(C)NC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN2OS/c1-17(2,3)19-16(22)20-10-8-13(9-11-20)15(21)12-4-6-14(18)7-5-12/h4-7,13H,8-11H2,1-3H3,(H,19,22)
InChIKeyHYYBBIARUODLAN-UHFFFAOYSA-N
MW338.90 g/mol
LogP3.91
Rot. Bonds2

About N-tert-butyl-4-(4-chlorobenzoyl)piperidine-1-carbothioamide

N-tert-butyl-4-(4-chlorobenzoyl)piperidine-1-carbothioamide (PubChem CID 1438318) has the molecular formula C17H23ClN2OS and a molecular weight of 338.90 g/mol. Its IUPAC name is N-tert-butyl-4-(4-chlorobenzoyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-tert-butyl-4-(4-chlorobenzoyl)piperidine-1-carbothioamide
PubChem CID1438318
Molecular FormulaC17H23ClN2OS
Molecular Weight338.90 g/mol
Exact Mass338.12
IUPAC NameN-tert-butyl-4-(4-chlorobenzoyl)piperidine-1-carbothioamide
SMILESCC(C)(C)NC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN2OS/c1-17(2,3)19-16(22)20-10-8-13(9-11-20)15(21)12-4-6-14(18)7-5-12/h4-7,13H,8-11H2,1-3H3,(H,19,22)
InChIKeyHYYBBIARUODLAN-UHFFFAOYSA-N
XLogP3.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.90
LogP ≤ 53.91
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 N-tert-butyl-4-(4-chlorobenzoyl)piperidine-1-carbothioamide?
The IUPAC name of N-tert-butyl-4-(4-chlorobenzoyl)piperidine-1-carbothioamide (CID 1438318) is N-tert-butyl-4-(4-chlorobenzoyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-tert-butyl-4-(4-chlorobenzoyl)piperidine-1-carbothioamide?
The canonical SMILES for N-tert-butyl-4-(4-chlorobenzoyl)piperidine-1-carbothioamide is CC(C)(C)NC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-tert-butyl-4-(4-chlorobenzoyl)piperidine-1-carbothioamide?
The InChIKey is HYYBBIARUODLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2OS/c1-17(2,3)19-16(22)20-10-8-13(9-11-20)15(21)12-4-6-14(18)7-5-12/h4-7,13H,8-11H2,1-3H3,(H,19,22).
What are the key properties of N-tert-butyl-4-(4-chlorobenzoyl)piperidine-1-carbothioamide?
N-tert-butyl-4-(4-chlorobenzoyl)piperidine-1-carbothioamide has a molecular weight of 338.90 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(4-chlorobenzoyl)piperidine-1-carbothioamide is sourced from PubChem (CID 1438318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).