S-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride

C13H19ClN2O2S — CID 87713842

IUPACS-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride
SMILESCOc1ccc(CSC(=O)N2CCNCC2)cc1.Cl
InChIInChI=1S/C13H18N2O2S.ClH/c1-17-12-4-2-11(3-5-12)10-18-13(16)15-8-6-14-7-9-15;/h2-5,14H,6-10H2,1H3;1H
InChIKeyARGZXYCZCWLZIS-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.38
Rot. Bonds3

About S-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride

S-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride (PubChem CID 87713842) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is S-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride.

Molecular Properties

Compound NameS-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride
PubChem CID87713842
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC NameS-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride
SMILESCOc1ccc(CSC(=O)N2CCNCC2)cc1.Cl
InChIInChI=1S/C13H18N2O2S.ClH/c1-17-12-4-2-11(3-5-12)10-18-13(16)15-8-6-14-7-9-15;/h2-5,14H,6-10H2,1H3;1H
InChIKeyARGZXYCZCWLZIS-UHFFFAOYSA-N
XLogP2.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate
CID 22220111
S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate
CID 87713365
S-[[4-(benzylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate
CID 10178157
S-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate
CID 87713448
2-[(4-methoxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119929401
2-(4-methoxyphenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402873
1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119401755
2-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577033
1,4-dimethoxybenzene;1-piperazin-1-ylprop-2-en-1-one
CID 174975795
1-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]piperazine
CID 162497394
4-(4-methoxyphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39284680
1-(4-methoxyphenyl)piperazine;1-piperazin-1-ylethanone
CID 173297247

Frequently Asked Questions

What is the IUPAC name of S-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride?
The IUPAC name of S-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride (CID 87713842) is S-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride.
What is the SMILES notation for S-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride?
The canonical SMILES for S-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride is COc1ccc(CSC(=O)N2CCNCC2)cc1.Cl.
What is the InChIKey of S-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride?
The InChIKey is ARGZXYCZCWLZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S.ClH/c1-17-12-4-2-11(3-5-12)10-18-13(16)15-8-6-14-7-9-15;/h2-5,14H,6-10H2,1H3;1H.
What are the key properties of S-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride?
S-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride has a molecular weight of 302.83 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride is sourced from PubChem (CID 87713842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).