tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate

C17H24N2O2S — CID 172570363

IUPACtert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C(N)=S)cc2)CC1
InChIInChI=1S/C17H24N2O2S/c1-17(2,3)21-16(20)19-10-8-13(9-11-19)12-4-6-14(7-5-12)15(18)22/h4-7,13H,8-11H2,1-3H3,(H2,18,22)
InChIKeyKWLKLQVYFPWIJR-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.44
Rot. Bonds2

About tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate

tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate (PubChem CID 172570363) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
PubChem CID172570363
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Nametert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C(N)=S)cc2)CC1
InChIInChI=1S/C17H24N2O2S/c1-17(2,3)21-16(20)19-10-8-13(9-11-19)12-4-6-14(7-5-12)15(18)22/h4-7,13H,8-11H2,1-3H3,(H2,18,22)
InChIKeyKWLKLQVYFPWIJR-UHFFFAOYSA-N
XLogP3.44
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate
CID 144572137
tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
CID 89449291
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-[4-(3,5-dioxopiperazin-2-yl)phenyl]piperidine-1-carboxylate
CID 176912990
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane
CID 175320052
tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate
CID 67844071
tert-butyl 4-thiophen-3-ylpiperidine-1-carboxylate
CID 53426264
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate
CID 156507897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate (CID 172570363) is tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(C(N)=S)cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate?
The InChIKey is KWLKLQVYFPWIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-17(2,3)21-16(20)19-10-8-13(9-11-19)12-4-6-14(7-5-12)15(18)22/h4-7,13H,8-11H2,1-3H3,(H2,18,22).
What are the key properties of tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate?
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate has a molecular weight of 320.46 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 172570363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).