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

C20H28N2O3S — CID 19912027

IUPAC2,6-dimethoxy-N-[5-(3-methylheptan-3-yl)-1,2-oxazol-3-yl]benzenecarbothioamide
SMILESCCCCC(C)(CC)c1cc(NC(=S)c2c(OC)cccc2OC)no1
InChIInChI=1S/C20H28N2O3S/c1-6-8-12-20(3,7-2)16-13-17(22-25-16)21-19(26)18-14(23-4)10-9-11-15(18)24-5/h9-11,13H,6-8,12H2,1-5H3,(H,21,22,26)
InChIKeyRJUKJCMRLVYKJF-UHFFFAOYSA-N
MW376.52 g/mol
LogP5.34
Rot. Bonds9

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

2,6-dimethoxy-N-[5-(3-methylheptan-3-yl)-1,2-oxazol-3-yl]benzenecarbothioamide (PubChem CID 19912027) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[5-(3-methylheptan-3-yl)-1,2-oxazol-3-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[5-(3-methylheptan-3-yl)-1,2-oxazol-3-yl]benzenecarbothioamide
PubChem CID19912027
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name2,6-dimethoxy-N-[5-(3-methylheptan-3-yl)-1,2-oxazol-3-yl]benzenecarbothioamide
SMILESCCCCC(C)(CC)c1cc(NC(=S)c2c(OC)cccc2OC)no1
InChIInChI=1S/C20H28N2O3S/c1-6-8-12-20(3,7-2)16-13-17(22-25-16)21-19(26)18-14(23-4)10-9-11-15(18)24-5/h9-11,13H,6-8,12H2,1-5H3,(H,21,22,26)
InChIKeyRJUKJCMRLVYKJF-UHFFFAOYSA-N
XLogP5.34
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethoxy-N-[5-(3-methylpentan-3-yl)-1,2-oxazol-3-yl]benzamide
CID 13239379
N-[5-(3-ethyloctan-3-yl)-1,2-oxazol-3-yl]-2,6-dimethoxybenzamide
CID 19912004
2,6-dimethoxy-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]benzenecarbothioamide
CID 19912040
N-[3-(3-ethyloctan-3-yl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide
CID 19911930
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(2-methoxyphenyl)acetamide
CID 17087461
2-bromo-6-methoxy-N-[3-(3-methylhexan-3-yl)-1,2-oxazol-5-yl]benzamide
CID 19911877
N-(5-tert-butyl-1,2-oxazol-3-yl)-2,3-dimethoxybenzamide
CID 35281552
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 156587081
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxy-5-phenylphenyl)thiourea
CID 23908367
N-[3-(7-chloro-3-ethylheptan-3-yl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide
CID 19911973
phenyl N-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]carbamate
CID 66876148
2,6-dimethoxy-N-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]benzamide
CID 110370352

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[5-(3-methylheptan-3-yl)-1,2-oxazol-3-yl]benzenecarbothioamide?
The IUPAC name of 2,6-dimethoxy-N-[5-(3-methylheptan-3-yl)-1,2-oxazol-3-yl]benzenecarbothioamide (CID 19912027) is 2,6-dimethoxy-N-[5-(3-methylheptan-3-yl)-1,2-oxazol-3-yl]benzenecarbothioamide.
What is the SMILES notation for 2,6-dimethoxy-N-[5-(3-methylheptan-3-yl)-1,2-oxazol-3-yl]benzenecarbothioamide?
The canonical SMILES for 2,6-dimethoxy-N-[5-(3-methylheptan-3-yl)-1,2-oxazol-3-yl]benzenecarbothioamide is CCCCC(C)(CC)c1cc(NC(=S)c2c(OC)cccc2OC)no1.
What is the InChIKey of 2,6-dimethoxy-N-[5-(3-methylheptan-3-yl)-1,2-oxazol-3-yl]benzenecarbothioamide?
The InChIKey is RJUKJCMRLVYKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-6-8-12-20(3,7-2)16-13-17(22-25-16)21-19(26)18-14(23-4)10-9-11-15(18)24-5/h9-11,13H,6-8,12H2,1-5H3,(H,21,22,26).
What are the key properties of 2,6-dimethoxy-N-[5-(3-methylheptan-3-yl)-1,2-oxazol-3-yl]benzenecarbothioamide?
2,6-dimethoxy-N-[5-(3-methylheptan-3-yl)-1,2-oxazol-3-yl]benzenecarbothioamide has a molecular weight of 376.52 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[5-(3-methylheptan-3-yl)-1,2-oxazol-3-yl]benzenecarbothioamide is sourced from PubChem (CID 19912027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).