tert-butyl N-[2-(1,1-dioxo-4-phenylthian-4-yl)ethyl]carbamate

C18H27NO4S — CID 90067671

IUPACtert-butyl N-[2-(1,1-dioxo-4-phenylthian-4-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1(c2ccccc2)CCS(=O)(=O)CC1
InChIInChI=1S/C18H27NO4S/c1-17(2,3)23-16(20)19-12-9-18(15-7-5-4-6-8-15)10-13-24(21,22)14-11-18/h4-8H,9-14H2,1-3H3,(H,19,20)
InChIKeyUOGISBBEJDQSHV-UHFFFAOYSA-N
MW353.48 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl N-[2-(1,1-dioxo-4-phenylthian-4-yl)ethyl]carbamate

tert-butyl N-[2-(1,1-dioxo-4-phenylthian-4-yl)ethyl]carbamate (PubChem CID 90067671) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is tert-butyl N-[2-(1,1-dioxo-4-phenylthian-4-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1,1-dioxo-4-phenylthian-4-yl)ethyl]carbamate
PubChem CID90067671
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Nametert-butyl N-[2-(1,1-dioxo-4-phenylthian-4-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1(c2ccccc2)CCS(=O)(=O)CC1
InChIInChI=1S/C18H27NO4S/c1-17(2,3)23-16(20)19-12-9-18(15-7-5-4-6-8-15)10-13-24(21,22)14-11-18/h4-8H,9-14H2,1-3H3,(H,19,20)
InChIKeyUOGISBBEJDQSHV-UHFFFAOYSA-N
XLogP3.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-(1,1-dioxo-4-phenylthian-4-yl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
CID 59332945
tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
CID 10891197
tert-butyl N-[2-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]carbamate
CID 174763798
tert-butyl N-[[(1R,5S)-6-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
CID 170430375
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
methyl 3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoate
CID 166172399
tert-butyl N-[2-(1-benzhydryl-3-hydroxyazetidin-3-yl)ethyl]carbamate
CID 138987642
tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 70298157
tert-butyl N-[2-[2-(4-hydroxyphenyl)azetidin-2-yl]ethyl]carbamate
CID 115059235
tert-butyl N-(anilinomethyl)carbamate
CID 87555144
tert-butyl N-[2-[(2-hydroxybenzoyl)amino]ethyl]carbamate
CID 47456092
tert-butyl N-[4-(4-hydroxy-4-phenylpiperidin-1-yl)-2,2-dimethyl-4-oxobutyl]carbamate
CID 67415587

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1,1-dioxo-4-phenylthian-4-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1,1-dioxo-4-phenylthian-4-yl)ethyl]carbamate (CID 90067671) is tert-butyl N-[2-(1,1-dioxo-4-phenylthian-4-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1,1-dioxo-4-phenylthian-4-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1,1-dioxo-4-phenylthian-4-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCC1(c2ccccc2)CCS(=O)(=O)CC1.
What is the InChIKey of tert-butyl N-[2-(1,1-dioxo-4-phenylthian-4-yl)ethyl]carbamate?
The InChIKey is UOGISBBEJDQSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-17(2,3)23-16(20)19-12-9-18(15-7-5-4-6-8-15)10-13-24(21,22)14-11-18/h4-8H,9-14H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[2-(1,1-dioxo-4-phenylthian-4-yl)ethyl]carbamate?
tert-butyl N-[2-(1,1-dioxo-4-phenylthian-4-yl)ethyl]carbamate has a molecular weight of 353.48 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1,1-dioxo-4-phenylthian-4-yl)ethyl]carbamate is sourced from PubChem (CID 90067671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).