S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate;hydrochloride

C12H15ClF2N2OS — CID 87713925

IUPACS-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate;hydrochloride
SMILESCl.O=C(SCc1ccc(F)cc1F)N1CCNCC1
InChIInChI=1S/C12H14F2N2OS.ClH/c13-10-2-1-9(11(14)7-10)8-18-12(17)16-5-3-15-4-6-16;/h1-2,7,15H,3-6,8H2;1H
InChIKeyOBWKKVWHEBICOP-UHFFFAOYSA-N
MW308.78 g/mol
LogP2.64
Rot. Bonds2

About S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate;hydrochloride

S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate;hydrochloride (PubChem CID 87713925) has the molecular formula C12H15ClF2N2OS and a molecular weight of 308.78 g/mol. Its IUPAC name is S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate;hydrochloride.

Molecular Properties

Compound NameS-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate;hydrochloride
PubChem CID87713925
Molecular FormulaC12H15ClF2N2OS
Molecular Weight308.78 g/mol
Exact Mass308.06
IUPAC NameS-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate;hydrochloride
SMILESCl.O=C(SCc1ccc(F)cc1F)N1CCNCC1
InChIInChI=1S/C12H14F2N2OS.ClH/c13-10-2-1-9(11(14)7-10)8-18-12(17)16-5-3-15-4-6-16;/h1-2,7,15H,3-6,8H2;1H
InChIKeyOBWKKVWHEBICOP-UHFFFAOYSA-N
XLogP2.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate
CID 87713365
S-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate
CID 22220111
2-(2,5-difluorophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119401623
3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120980650
2-(2,4-difluorophenyl)-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119454848
1-[(2,4-difluorophenyl)methyl]piperazine;hydrochloride
CID 90039977
N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 43288448
S-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride
CID 87713842
1-(1,4-diazepan-1-yl)-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 119417912
[2-(2,5-difluorophenyl)cyclopropyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401468
2-(5-fluoro-2-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82087911
2,4-difluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 60895838

Frequently Asked Questions

What is the IUPAC name of S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate;hydrochloride?
The IUPAC name of S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate;hydrochloride (CID 87713925) is S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate;hydrochloride.
What is the SMILES notation for S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate;hydrochloride?
The canonical SMILES for S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate;hydrochloride is Cl.O=C(SCc1ccc(F)cc1F)N1CCNCC1.
What is the InChIKey of S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate;hydrochloride?
The InChIKey is OBWKKVWHEBICOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2OS.ClH/c13-10-2-1-9(11(14)7-10)8-18-12(17)16-5-3-15-4-6-16;/h1-2,7,15H,3-6,8H2;1H.
What are the key properties of S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate;hydrochloride?
S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate;hydrochloride has a molecular weight of 308.78 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate;hydrochloride is sourced from PubChem (CID 87713925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).