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

C16H24FN3S — CID 114345948

IUPAC2-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(Cc2ccc(F)cc2C)CC1
InChIInChI=1S/C16H24FN3S/c1-3-15(16(18)21)20-8-6-19(7-9-20)11-13-4-5-14(17)10-12(13)2/h4-5,10,15H,3,6-9,11H2,1-2H3,(H2,18,21)
InChIKeyQUAMJNMXHLBDMW-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.32
Rot. Bonds5

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

2-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]butanethioamide (PubChem CID 114345948) has the molecular formula C16H24FN3S and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]butanethioamide
PubChem CID114345948
Molecular FormulaC16H24FN3S
Molecular Weight309.45 g/mol
Exact Mass309.17
IUPAC Name2-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(Cc2ccc(F)cc2C)CC1
InChIInChI=1S/C16H24FN3S/c1-3-15(16(18)21)20-8-6-19(7-9-20)11-13-4-5-14(17)10-12(13)2/h4-5,10,15H,3,6-9,11H2,1-2H3,(H2,18,21)
InChIKeyQUAMJNMXHLBDMW-UHFFFAOYSA-N
XLogP2.32
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.32
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-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]butanethioamide (CID 114345948) is 2-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(Cc2ccc(F)cc2C)CC1.
What is the InChIKey of 2-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]butanethioamide?
The InChIKey is QUAMJNMXHLBDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3S/c1-3-15(16(18)21)20-8-6-19(7-9-20)11-13-4-5-14(17)10-12(13)2/h4-5,10,15H,3,6-9,11H2,1-2H3,(H2,18,21).
What are the key properties of 2-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]butanethioamide?
2-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]butanethioamide has a molecular weight of 309.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]butanethioamide is sourced from PubChem (CID 114345948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).