S-methyl 3-[(4-fluorophenyl)methyl]piperazine-1-carbothioate

C13H17FN2OS — CID 163734383

IUPACS-methyl 3-[(4-fluorophenyl)methyl]piperazine-1-carbothioate
SMILESCSC(=O)N1CCNC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C13H17FN2OS/c1-18-13(17)16-7-6-15-12(9-16)8-10-2-4-11(14)5-3-10/h2-5,12,15H,6-9H2,1H3
InChIKeyLCIBCSYEJNDHLM-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.12
Rot. Bonds2

About S-methyl 3-[(4-fluorophenyl)methyl]piperazine-1-carbothioate

S-methyl 3-[(4-fluorophenyl)methyl]piperazine-1-carbothioate (PubChem CID 163734383) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is S-methyl 3-[(4-fluorophenyl)methyl]piperazine-1-carbothioate.

Molecular Properties

Compound NameS-methyl 3-[(4-fluorophenyl)methyl]piperazine-1-carbothioate
PubChem CID163734383
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC NameS-methyl 3-[(4-fluorophenyl)methyl]piperazine-1-carbothioate
SMILESCSC(=O)N1CCNC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C13H17FN2OS/c1-18-13(17)16-7-6-15-12(9-16)8-10-2-4-11(14)5-3-10/h2-5,12,15H,6-9H2,1H3
InChIKeyLCIBCSYEJNDHLM-UHFFFAOYSA-N
XLogP2.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-methyl 3-[(4-fluorophenyl)methyl]piperazine-1-carbothioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-methyl 3-[(4-fluorophenyl)methyl]piperazine-1-carbothioate?
The IUPAC name of S-methyl 3-[(4-fluorophenyl)methyl]piperazine-1-carbothioate (CID 163734383) is S-methyl 3-[(4-fluorophenyl)methyl]piperazine-1-carbothioate.
What is the SMILES notation for S-methyl 3-[(4-fluorophenyl)methyl]piperazine-1-carbothioate?
The canonical SMILES for S-methyl 3-[(4-fluorophenyl)methyl]piperazine-1-carbothioate is CSC(=O)N1CCNC(Cc2ccc(F)cc2)C1.
What is the InChIKey of S-methyl 3-[(4-fluorophenyl)methyl]piperazine-1-carbothioate?
The InChIKey is LCIBCSYEJNDHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-18-13(17)16-7-6-15-12(9-16)8-10-2-4-11(14)5-3-10/h2-5,12,15H,6-9H2,1H3.
What are the key properties of S-methyl 3-[(4-fluorophenyl)methyl]piperazine-1-carbothioate?
S-methyl 3-[(4-fluorophenyl)methyl]piperazine-1-carbothioate has a molecular weight of 268.36 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-[(4-fluorophenyl)methyl]piperazine-1-carbothioate is sourced from PubChem (CID 163734383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).