tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid

C17H27N3O4S — CID 69249355

IUPACtert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid
SMILESCSc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.NC(=O)O
InChIInChI=1S/C16H24N2O2S.CH3NO2/c1-16(2,3)20-15(19)18-11-9-17(10-12-18)13-5-7-14(21-4)8-6-13;2-1(3)4/h5-8H,9-12H2,1-4H3;2H2,(H,3,4)
InChIKeyDJFWFZAQDHYDSG-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid

tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid (PubChem CID 69249355) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid.

Molecular Properties

Compound Nametert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid
PubChem CID69249355
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Nametert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid
SMILESCSc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.NC(=O)O
InChIInChI=1S/C16H24N2O2S.CH3NO2/c1-16(2,3)20-15(19)18-11-9-17(10-12-18)13-5-7-14(21-4)8-6-13;2-1(3)4/h5-8H,9-12H2,1-4H3;2H2,(H,3,4)
InChIKeyDJFWFZAQDHYDSG-UHFFFAOYSA-N
XLogP3.09
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid
CID 69368376
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate
CID 143388340
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 59128304

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid?
The IUPAC name of tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid (CID 69249355) is tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid.
What is the SMILES notation for tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid?
The canonical SMILES for tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid is CSc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.NC(=O)O.
What is the InChIKey of tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid?
The InChIKey is DJFWFZAQDHYDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S.CH3NO2/c1-16(2,3)20-15(19)18-11-9-17(10-12-18)13-5-7-14(21-4)8-6-13;2-1(3)4/h5-8H,9-12H2,1-4H3;2H2,(H,3,4).
What are the key properties of tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid?
tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid has a molecular weight of 369.49 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid is sourced from PubChem (CID 69249355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).