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

C14H20ClN3S — CID 54945091

IUPAC3-[4-(4-chlorophenyl)piperazin-1-yl]butanethioamide
SMILESCC(CC(N)=S)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H20ClN3S/c1-11(10-14(16)19)17-6-8-18(9-7-17)13-4-2-12(15)3-5-13/h2-5,11H,6-10H2,1H3,(H2,16,19)
InChIKeyDNIZMHMVRSBDQW-UHFFFAOYSA-N
MW297.86 g/mol
LogP2.53
Rot. Bonds4

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

3-[4-(4-chlorophenyl)piperazin-1-yl]butanethioamide (PubChem CID 54945091) has the molecular formula C14H20ClN3S and a molecular weight of 297.86 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)piperazin-1-yl]butanethioamide
PubChem CID54945091
Molecular FormulaC14H20ClN3S
Molecular Weight297.86 g/mol
Exact Mass297.11
IUPAC Name3-[4-(4-chlorophenyl)piperazin-1-yl]butanethioamide
SMILESCC(CC(N)=S)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H20ClN3S/c1-11(10-14(16)19)17-6-8-18(9-7-17)13-4-2-12(15)3-5-13/h2-5,11H,6-10H2,1H3,(H2,16,19)
InChIKeyDNIZMHMVRSBDQW-UHFFFAOYSA-N
XLogP2.53
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.86
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(4-chlorophenyl)piperazin-1-yl]butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide
CID 60913997
1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine
CID 152771280
4-[2-[4-(4-chlorophenyl)piperazin-1-yl]propyl]aniline
CID 54215483
3-[4-(4-chlorophenyl)piperazin-1-yl]-N-methylbutan-1-amine
CID 62419651
3-[4-(2-methoxyphenyl)piperazin-1-yl]butanethioamide
CID 60915055
1-[4-(4-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 21388286
4-(4-chlorophenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide
CID 19654467
4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide
CID 115368269
2-[4-(4-methylphenyl)piperazin-1-yl]propan-1-ol
CID 59343369
4-(4-chlorophenyl)-N'-(2-hydroxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111025315
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 46744278
1-(4-chlorophenyl)-4-(1,2,2-trifluoroethyl)piperazine
CID 175523140

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]butanethioamide (CID 54945091) is 3-[4-(4-chlorophenyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 3-[4-(4-chlorophenyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 3-[4-(4-chlorophenyl)piperazin-1-yl]butanethioamide is CC(CC(N)=S)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[4-(4-chlorophenyl)piperazin-1-yl]butanethioamide?
The InChIKey is DNIZMHMVRSBDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-11(10-14(16)19)17-6-8-18(9-7-17)13-4-2-12(15)3-5-13/h2-5,11H,6-10H2,1H3,(H2,16,19).
What are the key properties of 3-[4-(4-chlorophenyl)piperazin-1-yl]butanethioamide?
3-[4-(4-chlorophenyl)piperazin-1-yl]butanethioamide has a molecular weight of 297.86 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 54945091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).