S-[[4-(benzylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate

C20H23N3O3S — CID 10178157

IUPACS-[[4-(benzylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate
SMILESO=C(NCc1ccccc1)Oc1ccc(CSC(=O)N2CCNCC2)cc1
InChIInChI=1S/C20H23N3O3S/c24-19(22-14-16-4-2-1-3-5-16)26-18-8-6-17(7-9-18)15-27-20(25)23-12-10-21-11-13-23/h1-9,21H,10-15H2,(H,22,24)
InChIKeyCOARFRRTPAZWSG-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.23
Rot. Bonds5

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

S-[[4-(benzylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate (PubChem CID 10178157) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is S-[[4-(benzylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate.

Molecular Properties

Compound NameS-[[4-(benzylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate
PubChem CID10178157
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameS-[[4-(benzylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate
SMILESO=C(NCc1ccccc1)Oc1ccc(CSC(=O)N2CCNCC2)cc1
InChIInChI=1S/C20H23N3O3S/c24-19(22-14-16-4-2-1-3-5-16)26-18-8-6-17(7-9-18)15-27-20(25)23-12-10-21-11-13-23/h1-9,21H,10-15H2,(H,22,24)
InChIKeyCOARFRRTPAZWSG-UHFFFAOYSA-N
XLogP3.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride
CID 87713842
S-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate
CID 22220111
S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate
CID 87713365
(4-methylphenyl) N-benzylcarbamate
CID 14292552
(4-phenylphenyl) N-benzylcarbamate
CID 25174478
S-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate
CID 87713448
(4-fluorophenyl) N-[(4-phenylphenyl)methyl]carbamate
CID 68577471
N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43144985
N-benzyl-6-hydroxy-1,4-diazepane-1-carboxamide
CID 74251214
4-[(piperazine-1-carbonylamino)methyl]benzoic acid
CID 61405049
tert-butyl N-[[4-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate
CID 22285081
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253

Frequently Asked Questions

What is the IUPAC name of S-[[4-(benzylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate?
The IUPAC name of S-[[4-(benzylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate (CID 10178157) is S-[[4-(benzylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate.
What is the SMILES notation for S-[[4-(benzylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate?
The canonical SMILES for S-[[4-(benzylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate is O=C(NCc1ccccc1)Oc1ccc(CSC(=O)N2CCNCC2)cc1.
What is the InChIKey of S-[[4-(benzylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate?
The InChIKey is COARFRRTPAZWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c24-19(22-14-16-4-2-1-3-5-16)26-18-8-6-17(7-9-18)15-27-20(25)23-12-10-21-11-13-23/h1-9,21H,10-15H2,(H,22,24).
What are the key properties of S-[[4-(benzylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate?
S-[[4-(benzylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate has a molecular weight of 385.49 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-(benzylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate is sourced from PubChem (CID 10178157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).