S-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate

C12H16N2O2S — CID 22220111

IUPACS-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate
SMILESO=C(SCc1ccc(O)cc1)N1CCNCC1
InChIInChI=1S/C12H16N2O2S/c15-11-3-1-10(2-4-11)9-17-12(16)14-7-5-13-6-8-14/h1-4,13,15H,5-9H2
InChIKeyANKGYXSLFHHENT-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.65
Rot. Bonds2

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

S-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate (PubChem CID 22220111) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is S-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate.

Molecular Properties

Compound NameS-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate
PubChem CID22220111
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameS-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate
SMILESO=C(SCc1ccc(O)cc1)N1CCNCC1
InChIInChI=1S/C12H16N2O2S/c15-11-3-1-10(2-4-11)9-17-12(16)14-7-5-13-6-8-14/h1-4,13,15H,5-9H2
InChIKeyANKGYXSLFHHENT-UHFFFAOYSA-N
XLogP1.65
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[(4-hydroxyphenyl)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

Related Compounds

S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate
CID 87713365
S-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride
CID 87713842
(4-hydroxyphenyl)methyl piperazine-1-carboxylate
CID 141088102
S-[[4-(benzylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate
CID 10178157
S-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate
CID 87713448
S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate;hydrochloride
CID 87713925
2-[(4-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 54904212
[1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 61175122
2-(4-hydroxy-N-methylanilino)-1-piperazin-1-ylethanone
CID 39256203
4-(piperidin-4-ylsulfanylmethyl)phenol
CID 115070212
4-(4-hydroxyphenyl)-1-piperazin-1-ylpentan-1-one
CID 83930393
2-(1,4-diazepan-1-yl)-N-[(4-hydroxyphenyl)methyl]acetamide
CID 114332159

Frequently Asked Questions

What is the IUPAC name of S-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate?
The IUPAC name of S-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate (CID 22220111) is S-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate.
What is the SMILES notation for S-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate?
The canonical SMILES for S-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate is O=C(SCc1ccc(O)cc1)N1CCNCC1.
What is the InChIKey of S-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate?
The InChIKey is ANKGYXSLFHHENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c15-11-3-1-10(2-4-11)9-17-12(16)14-7-5-13-6-8-14/h1-4,13,15H,5-9H2.
What are the key properties of S-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate?
S-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate has a molecular weight of 252.34 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate is sourced from PubChem (CID 22220111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).