N-(cyanomethyl)-N-methyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

C14H14N2O2S — CID 53015550

IUPACN-(cyanomethyl)-N-methyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCN(CC#N)C(=O)C1=C(c2ccccc2)OCCS1
InChIInChI=1S/C14H14N2O2S/c1-16(8-7-15)14(17)13-12(18-9-10-19-13)11-5-3-2-4-6-11/h2-6H,8-10H2,1H3
InChIKeyDFKRAWVBNVCSNQ-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.10
Rot. Bonds3

About N-(cyanomethyl)-N-methyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

N-(cyanomethyl)-N-methyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 53015550) has the molecular formula C14H14N2O2S and a molecular weight of 274.34 g/mol. Its IUPAC name is N-(cyanomethyl)-N-methyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-methyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID53015550
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC NameN-(cyanomethyl)-N-methyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCN(CC#N)C(=O)C1=C(c2ccccc2)OCCS1
InChIInChI=1S/C14H14N2O2S/c1-16(8-7-15)14(17)13-12(18-9-10-19-13)11-5-3-2-4-6-11/h2-6H,8-10H2,1H3
InChIKeyDFKRAWVBNVCSNQ-UHFFFAOYSA-N
XLogP2.10
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-methyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-(cyanomethyl)-N-methyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 53015550) is N-(cyanomethyl)-N-methyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-N-methyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-(cyanomethyl)-N-methyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is CN(CC#N)C(=O)C1=C(c2ccccc2)OCCS1.
What is the InChIKey of N-(cyanomethyl)-N-methyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is DFKRAWVBNVCSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-16(8-7-15)14(17)13-12(18-9-10-19-13)11-5-3-2-4-6-11/h2-6H,8-10H2,1H3.
What are the key properties of N-(cyanomethyl)-N-methyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-(cyanomethyl)-N-methyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 274.34 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-methyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 53015550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).