tert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate

C8H13N3O3S — CID 9079211

IUPACtert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1n[nH]c(=S)o1
InChIInChI=1S/C8H13N3O3S/c1-8(2,3)14-6(12)9-4-5-10-11-7(15)13-5/h4H2,1-3H3,(H,9,12)(H,11,15)
InChIKeyUXCJIHFSZPQGDG-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.76
Rot. Bonds2

About tert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate

tert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate (PubChem CID 9079211) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is tert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate
PubChem CID9079211
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Nametert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1n[nH]c(=S)o1
InChIInChI=1S/C8H13N3O3S/c1-8(2,3)14-6(12)9-4-5-10-11-7(15)13-5/h4H2,1-3H3,(H,9,12)(H,11,15)
InChIKeyUXCJIHFSZPQGDG-UHFFFAOYSA-N
XLogP1.76
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[5-[2-(methylamino)-2-oxoethyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate
CID 165033228
tert-butyl N-[(1S)-2-methyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butyl]carbamate
CID 2771978
4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazole-5-carboxylic acid
CID 154853416
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazole-5-carboxylic acid
CID 170910216
tert-butyl N-(trimethylsilylmethyl)carbamate
CID 45092007
tert-butyl N-[[5-(1H-benzimidazol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]carbamate
CID 135921701
tert-butyl N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbamate
CID 59637276
tert-butyl N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]carbamate
CID 139026733
tert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate
CID 83669608
tert-butyl N-[(4-bromo-3-carbamoyl-1H-pyrazol-5-yl)methyl]carbamate
CID 154980251
tert-butyl N-[(2-methyltetrazol-5-yl)methyl]carbamate
CID 45092164
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
CID 66929171

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate (CID 9079211) is tert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1n[nH]c(=S)o1.
What is the InChIKey of tert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate?
The InChIKey is UXCJIHFSZPQGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-8(2,3)14-6(12)9-4-5-10-11-7(15)13-5/h4H2,1-3H3,(H,9,12)(H,11,15).
What are the key properties of tert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate?
tert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate has a molecular weight of 231.28 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate is sourced from PubChem (CID 9079211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).