[2-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylanilino]-2-oxoethyl] thiocyanate

C19H17N3O2S — CID 91683744

IUPAC[2-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylanilino]-2-oxoethyl] thiocyanate
SMILESCc1cc2nc(-c3cccc(NC(=O)CSC#N)c3C)oc2cc1C
InChIInChI=1S/C19H17N3O2S/c1-11-7-16-17(8-12(11)2)24-19(22-16)14-5-4-6-15(13(14)3)21-18(23)9-25-10-20/h4-8H,9H2,1-3H3,(H,21,23)
InChIKeyALUVLTOWNQTFKQ-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.57
Rot. Bonds4

About [2-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylanilino]-2-oxoethyl] thiocyanate

[2-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylanilino]-2-oxoethyl] thiocyanate (PubChem CID 91683744) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is [2-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylanilino]-2-oxoethyl] thiocyanate.

Molecular Properties

Compound Name[2-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylanilino]-2-oxoethyl] thiocyanate
PubChem CID91683744
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name[2-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylanilino]-2-oxoethyl] thiocyanate
SMILESCc1cc2nc(-c3cccc(NC(=O)CSC#N)c3C)oc2cc1C
InChIInChI=1S/C19H17N3O2S/c1-11-7-16-17(8-12(11)2)24-19(22-16)14-5-4-6-15(13(14)3)21-18(23)9-25-10-20/h4-8H,9H2,1-3H3,(H,21,23)
InChIKeyALUVLTOWNQTFKQ-UHFFFAOYSA-N
XLogP4.57
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 168522807
[2-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl] thiocyanate
CID 91683582
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]propanamide
CID 5343935
2-chloro-N-[2-methyl-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 91683695
2-(4-chloro-3-methylphenoxy)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 1362838
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 23990283
2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544011
[2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate
CID 5061616
5-(3,4-dichlorophenyl)-N-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 17315297
2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide
CID 91683703
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 1496969
N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 712724

Frequently Asked Questions

What is the IUPAC name of [2-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylanilino]-2-oxoethyl] thiocyanate?
The IUPAC name of [2-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylanilino]-2-oxoethyl] thiocyanate (CID 91683744) is [2-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylanilino]-2-oxoethyl] thiocyanate.
What is the SMILES notation for [2-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylanilino]-2-oxoethyl] thiocyanate?
The canonical SMILES for [2-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylanilino]-2-oxoethyl] thiocyanate is Cc1cc2nc(-c3cccc(NC(=O)CSC#N)c3C)oc2cc1C.
What is the InChIKey of [2-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylanilino]-2-oxoethyl] thiocyanate?
The InChIKey is ALUVLTOWNQTFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-11-7-16-17(8-12(11)2)24-19(22-16)14-5-4-6-15(13(14)3)21-18(23)9-25-10-20/h4-8H,9H2,1-3H3,(H,21,23).
What are the key properties of [2-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylanilino]-2-oxoethyl] thiocyanate?
[2-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylanilino]-2-oxoethyl] thiocyanate has a molecular weight of 351.43 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylanilino]-2-oxoethyl] thiocyanate is sourced from PubChem (CID 91683744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).