3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide

C15H23N3OS — CID 60913997

IUPAC3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide
SMILESCOc1ccc(N2CCN(C(C)CC(N)=S)CC2)cc1
InChIInChI=1S/C15H23N3OS/c1-12(11-15(16)20)17-7-9-18(10-8-17)13-3-5-14(19-2)6-4-13/h3-6,12H,7-11H2,1-2H3,(H2,16,20)
InChIKeyKURZAZNUPMVNEF-UHFFFAOYSA-N
MW293.44 g/mol
LogP1.88
Rot. Bonds5

About 3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide

3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide (PubChem CID 60913997) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide
PubChem CID60913997
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide
SMILESCOc1ccc(N2CCN(C(C)CC(N)=S)CC2)cc1
InChIInChI=1S/C15H23N3OS/c1-12(11-15(16)20)17-7-9-18(10-8-17)13-3-5-14(19-2)6-4-13/h3-6,12H,7-11H2,1-2H3,(H2,16,20)
InChIKeyKURZAZNUPMVNEF-UHFFFAOYSA-N
XLogP1.88
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-chlorophenyl)piperazin-1-yl]butanethioamide
CID 54945091
1-butan-2-yl-4-(4-methoxyphenyl)piperazine;dihydrochloride
CID 20519338
3-[4-(2-methoxyphenyl)piperazin-1-yl]butanethioamide
CID 60915055
4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 87704248
4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide
CID 24693485
N'-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]butanimidamide
CID 76915531
2-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine
CID 16642461
1-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)butan-2-yl]piperazine
CID 2846364
4-[4-(3-methoxyphenyl)piperazin-1-yl]pentan-2-one
CID 64696870
(E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide
CID 87798823
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)propanamide
CID 46162037
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-propylpropanamide
CID 51242874

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide (CID 60913997) is 3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide is COc1ccc(N2CCN(C(C)CC(N)=S)CC2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide?
The InChIKey is KURZAZNUPMVNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-12(11-15(16)20)17-7-9-18(10-8-17)13-3-5-14(19-2)6-4-13/h3-6,12H,7-11H2,1-2H3,(H2,16,20).
What are the key properties of 3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide?
3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide has a molecular weight of 293.44 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 60913997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).