tert-butyl N-methanethioyl-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate

C11H20N2O4S — CID 90911454

IUPACtert-butyl N-methanethioyl-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate
SMILESCC(C)(C)ONC(=O)N(C=S)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O4S/c1-10(2,3)16-9(15)13(7-18)8(14)12-17-11(4,5)6/h7H,1-6H3,(H,12,14)
InChIKeyYDKTWTIMBHONBO-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.62
Rot. Bonds2

About tert-butyl N-methanethioyl-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate

tert-butyl N-methanethioyl-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate (PubChem CID 90911454) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is tert-butyl N-methanethioyl-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methanethioyl-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate
PubChem CID90911454
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Nametert-butyl N-methanethioyl-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate
SMILESCC(C)(C)ONC(=O)N(C=S)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O4S/c1-10(2,3)16-9(15)13(7-18)8(14)12-17-11(4,5)6/h7H,1-6H3,(H,12,14)
InChIKeyYDKTWTIMBHONBO-UHFFFAOYSA-N
XLogP2.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-(methylamino)carbamate
CID 10678541
tert-butyl N-carbamoyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135140582
tert-butyl N-ethanimidoyl-N-ethenylcarbamate
CID 147553396
tert-butyl N-acetyl-N-methylcarbamate
CID 11052126
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
tert-butyl N-(2-aminoethyl)-N-[[(E)-3,3-dimethylbut-1-enyl]carbamoyl]carbamate
CID 108911610
tert-butyl N-(2-hydroxyethylcarbamoyl)-N-methylcarbamate
CID 125496778
tert-butyl N-ethyl-N-[2-(methylamino)ethyl]carbamate
CID 89069873
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
tert-butyl N-ethenyl-N-propan-2-ylcarbamate
CID 88918328
tert-butyl N-[acetyl(methyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 12030174
tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]carbamate
CID 108864621

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methanethioyl-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate?
The IUPAC name of tert-butyl N-methanethioyl-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate (CID 90911454) is tert-butyl N-methanethioyl-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate.
What is the SMILES notation for tert-butyl N-methanethioyl-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate?
The canonical SMILES for tert-butyl N-methanethioyl-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate is CC(C)(C)ONC(=O)N(C=S)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methanethioyl-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate?
The InChIKey is YDKTWTIMBHONBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-10(2,3)16-9(15)13(7-18)8(14)12-17-11(4,5)6/h7H,1-6H3,(H,12,14).
What are the key properties of tert-butyl N-methanethioyl-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate?
tert-butyl N-methanethioyl-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate has a molecular weight of 276.36 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methanethioyl-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate is sourced from PubChem (CID 90911454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).