N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylethanethioamide

C16H14Cl2N2O2S — CID 19601763

IUPACN-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylethanethioamide
SMILESCC(=S)N(C)c1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1Cl
InChIInChI=1S/C16H14Cl2N2O2S/c1-8(23)20(2)14-10(5-6-12(17)13(14)18)15(21)11-7-19-22-16(11)9-3-4-9/h5-7,9H,3-4H2,1-2H3
InChIKeyOHGTWBHELRNWNZ-UHFFFAOYSA-N
MW369.27 g/mol
LogP4.87
Rot. Bonds4

About N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylethanethioamide

N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylethanethioamide (PubChem CID 19601763) has the molecular formula C16H14Cl2N2O2S and a molecular weight of 369.27 g/mol. Its IUPAC name is N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylethanethioamide.

Molecular Properties

Compound NameN-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylethanethioamide
PubChem CID19601763
Molecular FormulaC16H14Cl2N2O2S
Molecular Weight369.27 g/mol
Exact Mass368.02
IUPAC NameN-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylethanethioamide
SMILESCC(=S)N(C)c1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1Cl
InChIInChI=1S/C16H14Cl2N2O2S/c1-8(23)20(2)14-10(5-6-12(17)13(14)18)15(21)11-7-19-22-16(11)9-3-4-9/h5-7,9H,3-4H2,1-2H3
InChIKeyOHGTWBHELRNWNZ-UHFFFAOYSA-N
XLogP4.87
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylethanethioamide?
The IUPAC name of N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylethanethioamide (CID 19601763) is N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylethanethioamide.
What is the SMILES notation for N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylethanethioamide?
The canonical SMILES for N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylethanethioamide is CC(=S)N(C)c1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1Cl.
What is the InChIKey of N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylethanethioamide?
The InChIKey is OHGTWBHELRNWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2S/c1-8(23)20(2)14-10(5-6-12(17)13(14)18)15(21)11-7-19-22-16(11)9-3-4-9/h5-7,9H,3-4H2,1-2H3.
What are the key properties of N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylethanethioamide?
N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylethanethioamide has a molecular weight of 369.27 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylethanethioamide is sourced from PubChem (CID 19601763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).