N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine

C11H18N2O3S — CID 167896193

IUPACN-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine
SMILESCCc1nc(CNC2CCCS(=O)(=O)C2)co1
InChIInChI=1S/C11H18N2O3S/c1-2-11-13-10(7-16-11)6-12-9-4-3-5-17(14,15)8-9/h7,9,12H,2-6,8H2,1H3
InChIKeyFFEOASZBLJQIRI-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.90
Rot. Bonds4

About N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine

N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine (PubChem CID 167896193) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine
PubChem CID167896193
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC NameN-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine
SMILESCCc1nc(CNC2CCCS(=O)(=O)C2)co1
InChIInChI=1S/C11H18N2O3S/c1-2-11-13-10(7-16-11)6-12-9-4-3-5-17(14,15)8-9/h7,9,12H,2-6,8H2,1H3
InChIKeyFFEOASZBLJQIRI-UHFFFAOYSA-N
XLogP0.90
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxothian-3-amine
CID 63924723
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine
CID 63924407
1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine
CID 64772175
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine
CID 63922530
N-(1H-imidazol-2-ylmethyl)-1,1-dioxothian-3-amine
CID 63922123
N-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1,1-dioxothian-3-amine
CID 63922330
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine
CID 103913826
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-3-amine
CID 63921924
N-[(1-cyclopentylpyrazol-3-yl)methyl]-1,1-dioxothian-3-amine
CID 64799368
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284
2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63924287
N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine (CID 167896193) is N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine is CCc1nc(CNC2CCCS(=O)(=O)C2)co1.
What is the InChIKey of N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is FFEOASZBLJQIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-2-11-13-10(7-16-11)6-12-9-4-3-5-17(14,15)8-9/h7,9,12H,2-6,8H2,1H3.
What are the key properties of N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine?
N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 258.34 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 167896193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).