2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]butanethioamide

C17H27N3S — CID 63341575

IUPAC2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]butanethioamide
SMILESCCc1ccc(CN2CCN(C(CC)C(N)=S)CC2)cc1
InChIInChI=1S/C17H27N3S/c1-3-14-5-7-15(8-6-14)13-19-9-11-20(12-10-19)16(4-2)17(18)21/h5-8,16H,3-4,9-13H2,1-2H3,(H2,18,21)
InChIKeyKKXMWUIEADTXRB-UHFFFAOYSA-N
MW305.49 g/mol
LogP2.43
Rot. Bonds6

About 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]butanethioamide

2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]butanethioamide (PubChem CID 63341575) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]butanethioamide
PubChem CID63341575
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]butanethioamide
SMILESCCc1ccc(CN2CCN(C(CC)C(N)=S)CC2)cc1
InChIInChI=1S/C17H27N3S/c1-3-14-5-7-15(8-6-14)13-19-9-11-20(12-10-19)16(4-2)17(18)21/h5-8,16H,3-4,9-13H2,1-2H3,(H2,18,21)
InChIKeyKKXMWUIEADTXRB-UHFFFAOYSA-N
XLogP2.43
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]butanethioamide
CID 63341798
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]butanethioamide
CID 63342013
2-(4-benzylpiperazin-1-yl)pentanethioamide
CID 63341589
2-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]butanethioamide
CID 114345948
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77012521
2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide
CID 82888621
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]acetamide
CID 63341842
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341528
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310090
2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]butanethioamide
CID 82850791
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
1-[(4-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine
CID 877900

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]butanethioamide (CID 63341575) is 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]butanethioamide is CCc1ccc(CN2CCN(C(CC)C(N)=S)CC2)cc1.
What is the InChIKey of 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]butanethioamide?
The InChIKey is KKXMWUIEADTXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/c1-3-14-5-7-15(8-6-14)13-19-9-11-20(12-10-19)16(4-2)17(18)21/h5-8,16H,3-4,9-13H2,1-2H3,(H2,18,21).
What are the key properties of 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]butanethioamide?
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]butanethioamide has a molecular weight of 305.49 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]butanethioamide is sourced from PubChem (CID 63341575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).