ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate

C15H19F2N3O2S2 — CID 8626453

IUPACethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C15H19F2N3O2S2/c1-2-22-15(21)20-9-7-19(8-10-20)14(23)18-11-3-5-12(6-4-11)24-13(16)17/h3-6,13H,2,7-10H2,1H3,(H,18,23)
InChIKeySBFNDZHZZZUOMP-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.47
Rot. Bonds4

About ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate

ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate (PubChem CID 8626453) has the molecular formula C15H19F2N3O2S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate
PubChem CID8626453
Molecular FormulaC15H19F2N3O2S2
Molecular Weight375.47 g/mol
Exact Mass375.09
IUPAC Nameethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C15H19F2N3O2S2/c1-2-22-15(21)20-9-7-19(8-10-20)14(23)18-11-3-5-12(6-4-11)24-13(16)17/h3-6,13H,2,7-10H2,1H3,(H,18,23)
InChIKeySBFNDZHZZZUOMP-UHFFFAOYSA-N
XLogP3.47
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate
CID 1315067
N-[4-(difluoromethylsulfanyl)phenyl]azocane-1-carbothioamide
CID 2450932
N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide
CID 2372693
ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 23827878
N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide
CID 8620460
N-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9213695
1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide
CID 43076499
4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 47031736
ethyl 4-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 25335473
ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 886863
(2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide
CID 2372905
ethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate
CID 126201367

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate (CID 8626453) is ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate?
The InChIKey is SBFNDZHZZZUOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O2S2/c1-2-22-15(21)20-9-7-19(8-10-20)14(23)18-11-3-5-12(6-4-11)24-13(16)17/h3-6,13H,2,7-10H2,1H3,(H,18,23).
What are the key properties of ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate?
ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 8626453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).