ethyl N-tert-butyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate

C19H27N3O2S — CID 174508048

IUPACethyl N-tert-butyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate
SMILESCCOC(=O)N(C1CCN(c2ccc(N=C=S)cc2)CC1)C(C)(C)C
InChIInChI=1S/C19H27N3O2S/c1-5-24-18(23)22(19(2,3)4)17-10-12-21(13-11-17)16-8-6-15(7-9-16)20-14-25/h6-9,17H,5,10-13H2,1-4H3
InChIKeyLUGKCHJSFGUOBJ-UHFFFAOYSA-N
MW361.51 g/mol
LogP4.65
Rot. Bonds4

About ethyl N-tert-butyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate

ethyl N-tert-butyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate (PubChem CID 174508048) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is ethyl N-tert-butyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-tert-butyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate
PubChem CID174508048
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Nameethyl N-tert-butyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate
SMILESCCOC(=O)N(C1CCN(c2ccc(N=C=S)cc2)CC1)C(C)(C)C
InChIInChI=1S/C19H27N3O2S/c1-5-24-18(23)22(19(2,3)4)17-10-12-21(13-11-17)16-8-6-15(7-9-16)20-14-25/h6-9,17H,5,10-13H2,1-4H3
InChIKeyLUGKCHJSFGUOBJ-UHFFFAOYSA-N
XLogP4.65
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl N-tert-butyl-N-piperidin-4-ylcarbamate
CID 167313798
1-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol
CID 142154004
methyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate
CID 169355180
ethyl N-tert-butyl-N-[(3R)-piperidin-3-yl]carbamate
CID 140758794
ethyl 4-(4-phenylpiperazin-1-yl)piperidine-1-carboxylate
CID 3469280
tert-butyl 4-[1-[4-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 163378058
ethyl 2-[1-(4-aminophenyl)piperidin-4-yl]acetate
CID 1472673
ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate
CID 29214380
ethyl 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 143591988
tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate
CID 162741845
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
ethyl N-[(3R,6S)-6-(aminomethyl)oxan-3-yl]-N-tert-butylcarbamate
CID 170549425

Frequently Asked Questions

What is the IUPAC name of ethyl N-tert-butyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate?
The IUPAC name of ethyl N-tert-butyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate (CID 174508048) is ethyl N-tert-butyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate.
What is the SMILES notation for ethyl N-tert-butyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate?
The canonical SMILES for ethyl N-tert-butyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate is CCOC(=O)N(C1CCN(c2ccc(N=C=S)cc2)CC1)C(C)(C)C.
What is the InChIKey of ethyl N-tert-butyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate?
The InChIKey is LUGKCHJSFGUOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-5-24-18(23)22(19(2,3)4)17-10-12-21(13-11-17)16-8-6-15(7-9-16)20-14-25/h6-9,17H,5,10-13H2,1-4H3.
What are the key properties of ethyl N-tert-butyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate?
ethyl N-tert-butyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate has a molecular weight of 361.51 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-tert-butyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 174508048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).