2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pentanethioamide

C16H24ClN3S — CID 63341766

IUPAC2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C16H24ClN3S/c1-2-5-15(16(18)21)20-10-8-19(9-11-20)12-13-6-3-4-7-14(13)17/h3-4,6-7,15H,2,5,8-12H2,1H3,(H2,18,21)
InChIKeyASCHVEXBNKXGJY-UHFFFAOYSA-N
MW325.91 g/mol
LogP2.91
Rot. Bonds6

About 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pentanethioamide

2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pentanethioamide (PubChem CID 63341766) has the molecular formula C16H24ClN3S and a molecular weight of 325.91 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pentanethioamide.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pentanethioamide
PubChem CID63341766
Molecular FormulaC16H24ClN3S
Molecular Weight325.91 g/mol
Exact Mass325.14
IUPAC Name2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C16H24ClN3S/c1-2-5-15(16(18)21)20-10-8-19(9-11-20)12-13-6-3-4-7-14(13)17/h3-4,6-7,15H,2,5,8-12H2,1H3,(H2,18,21)
InChIKeyASCHVEXBNKXGJY-UHFFFAOYSA-N
XLogP2.91
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.91
LogP ≤ 52.91
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 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pentanethioamide?
The IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pentanethioamide (CID 63341766) is 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pentanethioamide.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pentanethioamide?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pentanethioamide is CCCC(C(N)=S)N1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pentanethioamide?
The InChIKey is ASCHVEXBNKXGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3S/c1-2-5-15(16(18)21)20-10-8-19(9-11-20)12-13-6-3-4-7-14(13)17/h3-4,6-7,15H,2,5,8-12H2,1H3,(H2,18,21).
What are the key properties of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pentanethioamide?
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pentanethioamide has a molecular weight of 325.91 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pentanethioamide is sourced from PubChem (CID 63341766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).