N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide

C19H30N4O2S — CID 9213671

IUPACN-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide
SMILESCCOc1ccc(NC(=S)N2CCN(CC(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H30N4O2S/c1-5-25-16-8-6-15(7-9-16)20-18(26)23-12-10-22(11-13-23)14-17(24)21-19(2,3)4/h6-9H,5,10-14H2,1-4H3,(H,20,26)(H,21,24)
InChIKeyCQSXIAADOIFDFX-UHFFFAOYSA-N
MW378.54 g/mol
LogP2.31
Rot. Bonds5

About N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide

N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide (PubChem CID 9213671) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide
PubChem CID9213671
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC NameN-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide
SMILESCCOc1ccc(NC(=S)N2CCN(CC(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H30N4O2S/c1-5-25-16-8-6-15(7-9-16)20-18(26)23-12-10-22(11-13-23)14-17(24)21-19(2,3)4/h6-9H,5,10-14H2,1-4H3,(H,20,26)(H,21,24)
InChIKeyCQSXIAADOIFDFX-UHFFFAOYSA-N
XLogP2.31
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide
CID 9213724
N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 8561515
2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 20970562
N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 8561480
N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide
CID 9213736
ethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate
CID 4996156
N-(4-ethoxyphenyl)-2-[4-[2-(methylamino)acetyl]piperazin-1-yl]acetamide;hydrochloride
CID 120705085
N-tert-butyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 166602036
4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17374928
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
N-(4-ethoxyphenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 8544001
2-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9021981

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide (CID 9213671) is N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide is CCOc1ccc(NC(=S)N2CCN(CC(=O)NC(C)(C)C)CC2)cc1.
What is the InChIKey of N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide?
The InChIKey is CQSXIAADOIFDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-5-25-16-8-6-15(7-9-16)20-18(26)23-12-10-22(11-13-23)14-17(24)21-19(2,3)4/h6-9H,5,10-14H2,1-4H3,(H,20,26)(H,21,24).
What are the key properties of N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide?
N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide has a molecular weight of 378.54 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9213671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).