4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide

C17H24ClN3OS — CID 2957386

IUPAC4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCC1CCCO1)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H24ClN3OS/c18-16-6-2-1-4-14(16)13-20-7-9-21(10-8-20)17(23)19-12-15-5-3-11-22-15/h1-2,4,6,15H,3,5,7-13H2,(H,19,23)
InChIKeyPFIKZTWOPCEMSN-UHFFFAOYSA-N
MW353.92 g/mol
LogP2.51
Rot. Bonds4

About 4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide

4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 2957386) has the molecular formula C17H24ClN3OS and a molecular weight of 353.92 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID2957386
Molecular FormulaC17H24ClN3OS
Molecular Weight353.92 g/mol
Exact Mass353.13
IUPAC Name4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCC1CCCO1)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H24ClN3OS/c18-16-6-2-1-4-14(16)13-20-7-9-21(10-8-20)17(23)19-12-15-5-3-11-22-15/h1-2,4,6,15H,3,5,7-13H2,(H,19,23)
InChIKeyPFIKZTWOPCEMSN-UHFFFAOYSA-N
XLogP2.51
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.92
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (CID 2957386) is 4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is S=C(NCC1CCCO1)N1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is PFIKZTWOPCEMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3OS/c18-16-6-2-1-4-14(16)13-20-7-9-21(10-8-20)17(23)19-12-15-5-3-11-22-15/h1-2,4,6,15H,3,5,7-13H2,(H,19,23).
What are the key properties of 4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 353.92 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2957386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).