tert-butyl 4-[4-[(1-ethylpiperidin-4-yl)carbamothioyl]phenyl]piperazine-1-carboxylate

C23H36N4O2S — CID 54073711

IUPACtert-butyl 4-[4-[(1-ethylpiperidin-4-yl)carbamothioyl]phenyl]piperazine-1-carboxylate
SMILESCCN1CCC(NC(=S)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1
InChIInChI=1S/C23H36N4O2S/c1-5-25-12-10-19(11-13-25)24-21(30)18-6-8-20(9-7-18)26-14-16-27(17-15-26)22(28)29-23(2,3)4/h6-9,19H,5,10-17H2,1-4H3,(H,24,30)
InChIKeyMIGFULUHDNGODM-UHFFFAOYSA-N
MW432.63 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl 4-[4-[(1-ethylpiperidin-4-yl)carbamothioyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(1-ethylpiperidin-4-yl)carbamothioyl]phenyl]piperazine-1-carboxylate (PubChem CID 54073711) has the molecular formula C23H36N4O2S and a molecular weight of 432.63 g/mol. Its IUPAC name is tert-butyl 4-[4-[(1-ethylpiperidin-4-yl)carbamothioyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(1-ethylpiperidin-4-yl)carbamothioyl]phenyl]piperazine-1-carboxylate
PubChem CID54073711
Molecular FormulaC23H36N4O2S
Molecular Weight432.63 g/mol
Exact Mass432.26
IUPAC Nametert-butyl 4-[4-[(1-ethylpiperidin-4-yl)carbamothioyl]phenyl]piperazine-1-carboxylate
SMILESCCN1CCC(NC(=S)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1
InChIInChI=1S/C23H36N4O2S/c1-5-25-12-10-19(11-13-25)24-21(30)18-6-8-20(9-7-18)26-14-16-27(17-15-26)22(28)29-23(2,3)4/h6-9,19H,5,10-17H2,1-4H3,(H,24,30)
InChIKeyMIGFULUHDNGODM-UHFFFAOYSA-N
XLogP3.49
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-tert-butyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzenecarbothioyl]amino]piperidin-1-yl]acetic acid
CID 54090851
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate
CID 21136189
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate
CID 103981745
tert-butyl 4-[4-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 83971817
tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949000
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-[4-[(methylcarbamoylamino)carbamoyl]phenyl]piperazine-1-carboxylate
CID 135261855

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(1-ethylpiperidin-4-yl)carbamothioyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(1-ethylpiperidin-4-yl)carbamothioyl]phenyl]piperazine-1-carboxylate (CID 54073711) is tert-butyl 4-[4-[(1-ethylpiperidin-4-yl)carbamothioyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(1-ethylpiperidin-4-yl)carbamothioyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(1-ethylpiperidin-4-yl)carbamothioyl]phenyl]piperazine-1-carboxylate is CCN1CCC(NC(=S)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(1-ethylpiperidin-4-yl)carbamothioyl]phenyl]piperazine-1-carboxylate?
The InChIKey is MIGFULUHDNGODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2S/c1-5-25-12-10-19(11-13-25)24-21(30)18-6-8-20(9-7-18)26-14-16-27(17-15-26)22(28)29-23(2,3)4/h6-9,19H,5,10-17H2,1-4H3,(H,24,30).
What are the key properties of tert-butyl 4-[4-[(1-ethylpiperidin-4-yl)carbamothioyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(1-ethylpiperidin-4-yl)carbamothioyl]phenyl]piperazine-1-carboxylate has a molecular weight of 432.63 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(1-ethylpiperidin-4-yl)carbamothioyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 54073711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).