ethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate

C19H29N3O2S — CID 4996156

IUPACethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=S)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C19H29N3O2S/c1-5-24-17(23)14-21-10-12-22(13-11-21)18(25)20-16-8-6-15(7-9-16)19(2,3)4/h6-9H,5,10-14H2,1-4H3,(H,20,25)
InChIKeyCPJGDHRRUKCWIJ-UHFFFAOYSA-N
MW363.53 g/mol
LogP2.86
Rot. Bonds4

About ethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate

ethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate (PubChem CID 4996156) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is ethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate
PubChem CID4996156
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Nameethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=S)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C19H29N3O2S/c1-5-24-17(23)14-21-10-12-22(13-11-21)18(25)20-16-8-6-15(7-9-16)19(2,3)4/h6-9H,5,10-14H2,1-4H3,(H,20,25)
InChIKeyCPJGDHRRUKCWIJ-UHFFFAOYSA-N
XLogP2.86
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 52.86
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-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950332
N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9213671
ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate
CID 1315067
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 4982600
ethyl 4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxylate
CID 8932175
ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 23827878
N-(4-tert-butylphenyl)-4-ethylpiperazine-1-carboxamide
CID 108884847
ethyl N-(4-tert-butylphenyl)carbamate
CID 20519065
N-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 3766128
ethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 55351259
N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide
CID 9213724
ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 8626453

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate (CID 4996156) is ethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(=S)Nc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of ethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate?
The InChIKey is CPJGDHRRUKCWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-5-24-17(23)14-21-10-12-22(13-11-21)18(25)20-16-8-6-15(7-9-16)19(2,3)4/h6-9H,5,10-14H2,1-4H3,(H,20,25).
What are the key properties of ethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate?
ethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate has a molecular weight of 363.53 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate is sourced from PubChem (CID 4996156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).