2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide

C13H16N2O2S — CID 65248701

IUPAC2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide
SMILESCC(C)(CCn1c(=O)oc2ccccc21)C(N)=S
InChIInChI=1S/C13H16N2O2S/c1-13(2,11(14)18)7-8-15-9-5-3-4-6-10(9)17-12(15)16/h3-6H,7-8H2,1-2H3,(H2,14,18)
InChIKeyGORWAHBLRVGKJE-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.30
Rot. Bonds4

About 2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide

2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide (PubChem CID 65248701) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide
PubChem CID65248701
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide
SMILESCC(C)(CCn1c(=O)oc2ccccc21)C(N)=S
InChIInChI=1S/C13H16N2O2S/c1-13(2,11(14)18)7-8-15-9-5-3-4-6-10(9)17-12(15)16/h3-6H,7-8H2,1-2H3,(H2,14,18)
InChIKeyGORWAHBLRVGKJE-UHFFFAOYSA-N
XLogP2.30
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
3-(6-amino-5,5-dimethylhexyl)-1,3-benzoxazol-2-one
CID 106708351
N-tert-butyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51197823
1-tert-butyl-3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiourea
CID 9426017
N'-hydroxy-2-(2-oxo-1,3-benzoxazol-3-yl)ethanimidamide
CID 44721311
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664
3-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,3-benzoxazol-2-one
CID 103071721
3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 2799290
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 31551164
3-(2-piperidin-4-ylethyl)-1,3-benzoxazol-2-one
CID 61345343
[(2R)-1-amino-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41240288
3-(5-bromopentyl)-1,3-benzoxazol-2-one
CID 24806895

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide?
The IUPAC name of 2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide (CID 65248701) is 2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide is CC(C)(CCn1c(=O)oc2ccccc21)C(N)=S.
What is the InChIKey of 2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide?
The InChIKey is GORWAHBLRVGKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-13(2,11(14)18)7-8-15-9-5-3-4-6-10(9)17-12(15)16/h3-6H,7-8H2,1-2H3,(H2,14,18).
What are the key properties of 2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide?
2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide has a molecular weight of 264.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide is sourced from PubChem (CID 65248701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).