tert-butyl N-ethoxycarbothioylcarbamate

C8H15NO3S — CID 130015339

IUPACtert-butyl N-ethoxycarbothioylcarbamate
SMILESCCOC(=S)NC(=O)OC(C)(C)C
InChIInChI=1S/C8H15NO3S/c1-5-11-7(13)9-6(10)12-8(2,3)4/h5H2,1-4H3,(H,9,10,13)
InChIKeyMGIRUGWORZZJLC-UHFFFAOYSA-N
MW205.28 g/mol
LogP1.83
Rot. Bonds1

About tert-butyl N-ethoxycarbothioylcarbamate

tert-butyl N-ethoxycarbothioylcarbamate (PubChem CID 130015339) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is tert-butyl N-ethoxycarbothioylcarbamate.

Molecular Properties

Compound Nametert-butyl N-ethoxycarbothioylcarbamate
PubChem CID130015339
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Nametert-butyl N-ethoxycarbothioylcarbamate
SMILESCCOC(=S)NC(=O)OC(C)(C)C
InChIInChI=1S/C8H15NO3S/c1-5-11-7(13)9-6(10)12-8(2,3)4/h5H2,1-4H3,(H,9,10,13)
InChIKeyMGIRUGWORZZJLC-UHFFFAOYSA-N
XLogP1.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-ethoxycarbothioylcarbamate 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

O-ethyl N-carbamoylcarbamothioate
CID 54333945
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101049189
ethyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 10633164
tert-butyl N-ethanethioylcarbamate
CID 20745944
(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 15458544
ethyl (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155904954
tert-butyl N-propanoylcarbamate;molecular fluorine
CID 90778039
tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate
CID 61338393
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
ethyl 4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 123550567
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethoxycarbothioylcarbamate?
The IUPAC name of tert-butyl N-ethoxycarbothioylcarbamate (CID 130015339) is tert-butyl N-ethoxycarbothioylcarbamate.
What is the SMILES notation for tert-butyl N-ethoxycarbothioylcarbamate?
The canonical SMILES for tert-butyl N-ethoxycarbothioylcarbamate is CCOC(=S)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethoxycarbothioylcarbamate?
The InChIKey is MGIRUGWORZZJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-5-11-7(13)9-6(10)12-8(2,3)4/h5H2,1-4H3,(H,9,10,13).
What are the key properties of tert-butyl N-ethoxycarbothioylcarbamate?
tert-butyl N-ethoxycarbothioylcarbamate has a molecular weight of 205.28 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethoxycarbothioylcarbamate is sourced from PubChem (CID 130015339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).