4-ethylsulfanyl-2-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-amine

C16H26FN3S — CID 116504002

IUPAC4-ethylsulfanyl-2-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-amine
SMILESCCSCCC(CN)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C16H26FN3S/c1-2-21-12-7-14(13-18)19-8-10-20(11-9-19)16-6-4-3-5-15(16)17/h3-6,14H,2,7-13,18H2,1H3
InChIKeyBANFXEOAEAYPBC-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.42
Rot. Bonds7

About 4-ethylsulfanyl-2-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-amine

4-ethylsulfanyl-2-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-amine (PubChem CID 116504002) has the molecular formula C16H26FN3S and a molecular weight of 311.47 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-ethylsulfanyl-2-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-amine
PubChem CID116504002
Molecular FormulaC16H26FN3S
Molecular Weight311.47 g/mol
Exact Mass311.18
IUPAC Name4-ethylsulfanyl-2-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-amine
SMILESCCSCCC(CN)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C16H26FN3S/c1-2-21-12-7-14(13-18)19-8-10-20(11-9-19)16-6-4-3-5-15(16)17/h3-6,14H,2,7-13,18H2,1H3
InChIKeyBANFXEOAEAYPBC-UHFFFAOYSA-N
XLogP2.42
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-ethylsulfanyl-2-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-amine 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

4-amino-3-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylbutanamide
CID 66428406
2-[4-(2-fluorophenyl)piperazin-1-yl]-3-methylpentan-1-amine
CID 60917598
2-[4-(2-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-amine
CID 61325786
2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethanamine
CID 45496819
2-[4-(2-fluorophenyl)piperazin-1-yl]pentan-3-one
CID 64868635
N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-amine
CID 62437463
3-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanimidamide
CID 54937463
methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]propanoate
CID 51074732
6-[4-(2-fluorophenyl)piperazin-1-yl]hexan-2-amine
CID 82852919
2-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 60918849
N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide
CID 23905679
N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 4069653

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-amine?
The IUPAC name of 4-ethylsulfanyl-2-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-amine (CID 116504002) is 4-ethylsulfanyl-2-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-amine.
What is the SMILES notation for 4-ethylsulfanyl-2-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-amine?
The canonical SMILES for 4-ethylsulfanyl-2-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-amine is CCSCCC(CN)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-ethylsulfanyl-2-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-amine?
The InChIKey is BANFXEOAEAYPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3S/c1-2-21-12-7-14(13-18)19-8-10-20(11-9-19)16-6-4-3-5-15(16)17/h3-6,14H,2,7-13,18H2,1H3.
What are the key properties of 4-ethylsulfanyl-2-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-amine?
4-ethylsulfanyl-2-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-amine has a molecular weight of 311.47 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 116504002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).