2-[4-(2-methylbenzoyl)piperazin-1-yl]butanethioamide

C16H23N3OS — CID 63340347

IUPAC2-[4-(2-methylbenzoyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(C(=O)c2ccccc2C)CC1
InChIInChI=1S/C16H23N3OS/c1-3-14(15(17)21)18-8-10-19(11-9-18)16(20)13-7-5-4-6-12(13)2/h4-7,14H,3,8-11H2,1-2H3,(H2,17,21)
InChIKeyLYIIWKMGUKKCOG-UHFFFAOYSA-N
MW305.45 g/mol
LogP1.82
Rot. Bonds4

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

2-[4-(2-methylbenzoyl)piperazin-1-yl]butanethioamide (PubChem CID 63340347) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 2-[4-(2-methylbenzoyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(2-methylbenzoyl)piperazin-1-yl]butanethioamide
PubChem CID63340347
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name2-[4-(2-methylbenzoyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(C(=O)c2ccccc2C)CC1
InChIInChI=1S/C16H23N3OS/c1-3-14(15(17)21)18-8-10-19(11-9-18)16(20)13-7-5-4-6-12(13)2/h4-7,14H,3,8-11H2,1-2H3,(H2,17,21)
InChIKeyLYIIWKMGUKKCOG-UHFFFAOYSA-N
XLogP1.82
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 51.82
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

[4-(1-aminobutan-2-yl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 63337883
2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide
CID 63340136
2-ethyl-1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365362
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide
CID 66463211
4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide
CID 63344009
ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate
CID 63344052
[4-(1-hydroxypropyl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 112537576
ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate
CID 58032917
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365357
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide
CID 63341754

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylbenzoyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-(2-methylbenzoyl)piperazin-1-yl]butanethioamide (CID 63340347) is 2-[4-(2-methylbenzoyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(2-methylbenzoyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(2-methylbenzoyl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(C(=O)c2ccccc2C)CC1.
What is the InChIKey of 2-[4-(2-methylbenzoyl)piperazin-1-yl]butanethioamide?
The InChIKey is LYIIWKMGUKKCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-3-14(15(17)21)18-8-10-19(11-9-18)16(20)13-7-5-4-6-12(13)2/h4-7,14H,3,8-11H2,1-2H3,(H2,17,21).
What are the key properties of 2-[4-(2-methylbenzoyl)piperazin-1-yl]butanethioamide?
2-[4-(2-methylbenzoyl)piperazin-1-yl]butanethioamide has a molecular weight of 305.45 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylbenzoyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 63340347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).