tert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate

C18H27N3O3S — CID 169358975

IUPACtert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccccc2NC(N)=S)CC1
InChIInChI=1S/C18H27N3O3S/c1-18(2,3)24-17(22)21-10-8-13(9-11-21)12-23-15-7-5-4-6-14(15)20-16(19)25/h4-7,13H,8-12H2,1-3H3,(H3,19,20,25)
InChIKeyZWWNIOVWDICGTP-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 169358975) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is tert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID169358975
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Nametert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccccc2NC(N)=S)CC1
InChIInChI=1S/C18H27N3O3S/c1-18(2,3)24-17(22)21-10-8-13(9-11-21)12-23-15-7-5-4-6-14(15)20-16(19)25/h4-7,13H,8-12H2,1-3H3,(H3,19,20,25)
InChIKeyZWWNIOVWDICGTP-UHFFFAOYSA-N
XLogP3.37
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.37
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

tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
tert-butyl 4-[[2-(dimethylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 22248451
tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111062979
tert-butyl 4-[(2-amino-3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 154815063
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
methyl 4-[(2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110411471
dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate
CID 168568007
tert-butyl 4-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 71630334
tert-butyl 4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidine-1-carboxylate
CID 66924145
tert-butyl 4-[(2-ethoxycarbonyl-6-methoxyphenoxy)methyl]piperidine-1-carboxylate
CID 141098880

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate (CID 169358975) is tert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccccc2NC(N)=S)CC1.
What is the InChIKey of tert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is ZWWNIOVWDICGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-18(2,3)24-17(22)21-10-8-13(9-11-21)12-23-15-7-5-4-6-14(15)20-16(19)25/h4-7,13H,8-12H2,1-3H3,(H3,19,20,25).
What are the key properties of tert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 365.50 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 169358975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).