tert-butyl N-ethanethioylcarbamate

C7H13NO2S — CID 20745944

IUPACtert-butyl N-ethanethioylcarbamate
SMILESCC(=S)NC(=O)OC(C)(C)C
InChIInChI=1S/C7H13NO2S/c1-5(11)8-6(9)10-7(2,3)4/h1-4H3,(H,8,9,11)
InChIKeyHKZRMZRVXYOGTN-UHFFFAOYSA-N
MW175.25 g/mol
LogP1.86
Rot. Bonds

About tert-butyl N-ethanethioylcarbamate

tert-butyl N-ethanethioylcarbamate (PubChem CID 20745944) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is tert-butyl N-ethanethioylcarbamate.

Molecular Properties

Compound Nametert-butyl N-ethanethioylcarbamate
PubChem CID20745944
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Nametert-butyl N-ethanethioylcarbamate
SMILESCC(=S)NC(=O)OC(C)(C)C
InChIInChI=1S/C7H13NO2S/c1-5(11)8-6(9)10-7(2,3)4/h1-4H3,(H,8,9,11)
InChIKeyHKZRMZRVXYOGTN-UHFFFAOYSA-N
XLogP1.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.86
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

(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
tert-butyl N-ethoxycarbothioylcarbamate
CID 130015339
tert-butyl N-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]carbamate
CID 142024551
tert-butyl N-(4-methylpenta-1,3-dien-2-yl)carbamate
CID 90352815
tert-butyl N-(2-oxohex-3-en-3-yl)carbamate
CID 87528852
tert-butyl N-prop-2-enoylcarbamate
CID 14817908
tert-butyl N-(2-bromoacetyl)carbamate
CID 46224013
potassium;bis[(2-methylpropan-2-yl)oxycarbonyl]azanide;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 162072949
tert-butyl N-methylcarbamate;ethane
CID 142957488
tert-butyl N-bromocarbamate
CID 19029934
[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]azanium
CID 172808399
tert-butyl N-propanoylcarbamate;molecular fluorine
CID 90778039

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethanethioylcarbamate?
The IUPAC name of tert-butyl N-ethanethioylcarbamate (CID 20745944) is tert-butyl N-ethanethioylcarbamate.
What is the SMILES notation for tert-butyl N-ethanethioylcarbamate?
The canonical SMILES for tert-butyl N-ethanethioylcarbamate is CC(=S)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethanethioylcarbamate?
The InChIKey is HKZRMZRVXYOGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-5(11)8-6(9)10-7(2,3)4/h1-4H3,(H,8,9,11).
What are the key properties of tert-butyl N-ethanethioylcarbamate?
tert-butyl N-ethanethioylcarbamate has a molecular weight of 175.25 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethanethioylcarbamate is sourced from PubChem (CID 20745944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).