[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C19H16N2O5S — CID 8012657

IUPAC[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1cc(SC#N)cc(C)c1NC(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O5S/c1-11-5-14(27-9-20)6-12(2)18(11)21-17(22)8-24-19(23)13-3-4-15-16(7-13)26-10-25-15/h3-7H,8,10H2,1-2H3,(H,21,22)
InChIKeyNCJXFJLQNHQZHP-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.40
Rot. Bonds5

About [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 8012657) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID8012657
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1cc(SC#N)cc(C)c1NC(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O5S/c1-11-5-14(27-9-20)6-12(2)18(11)21-17(22)8-24-19(23)13-3-4-15-16(7-13)26-10-25-15/h3-7H,8,10H2,1-2H3,(H,21,22)
InChIKeyNCJXFJLQNHQZHP-UHFFFAOYSA-N
XLogP3.40
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980728
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193432
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 46924900
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556975
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2356453
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803041
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2355342
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate
CID 7790460

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 8012657) is [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is Cc1cc(SC#N)cc(C)c1NC(=O)COC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is NCJXFJLQNHQZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-11-5-14(27-9-20)6-12(2)18(11)21-17(22)8-24-19(23)13-3-4-15-16(7-13)26-10-25-15/h3-7H,8,10H2,1-2H3,(H,21,22).
What are the key properties of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 384.41 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8012657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).