2,6-dimethoxy-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]benzenecarbothioamide

C17H22N2O3S — CID 19912040

IUPAC2,6-dimethoxy-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]benzenecarbothioamide
SMILESCCC(C)(C)c1cc(NC(=S)c2c(OC)cccc2OC)on1
InChIInChI=1S/C17H22N2O3S/c1-6-17(2,3)13-10-14(22-19-13)18-16(23)15-11(20-4)8-7-9-12(15)21-5/h7-10H,6H2,1-5H3,(H,18,23)
InChIKeyLBKSIFZJRVJFDH-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.17
Rot. Bonds6

About 2,6-dimethoxy-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]benzenecarbothioamide

2,6-dimethoxy-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]benzenecarbothioamide (PubChem CID 19912040) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]benzenecarbothioamide
PubChem CID19912040
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name2,6-dimethoxy-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]benzenecarbothioamide
SMILESCCC(C)(C)c1cc(NC(=S)c2c(OC)cccc2OC)on1
InChIInChI=1S/C17H22N2O3S/c1-6-17(2,3)13-10-14(22-19-13)18-16(23)15-11(20-4)8-7-9-12(15)21-5/h7-10H,6H2,1-5H3,(H,18,23)
InChIKeyLBKSIFZJRVJFDH-UHFFFAOYSA-N
XLogP4.17
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,6-dimethoxy-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]benzenecarbothioamide?
The IUPAC name of 2,6-dimethoxy-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]benzenecarbothioamide (CID 19912040) is 2,6-dimethoxy-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]benzenecarbothioamide.
What is the SMILES notation for 2,6-dimethoxy-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]benzenecarbothioamide?
The canonical SMILES for 2,6-dimethoxy-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]benzenecarbothioamide is CCC(C)(C)c1cc(NC(=S)c2c(OC)cccc2OC)on1.
What is the InChIKey of 2,6-dimethoxy-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]benzenecarbothioamide?
The InChIKey is LBKSIFZJRVJFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-6-17(2,3)13-10-14(22-19-13)18-16(23)15-11(20-4)8-7-9-12(15)21-5/h7-10H,6H2,1-5H3,(H,18,23).
What are the key properties of 2,6-dimethoxy-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]benzenecarbothioamide?
2,6-dimethoxy-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]benzenecarbothioamide has a molecular weight of 334.44 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]benzenecarbothioamide is sourced from PubChem (CID 19912040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).