1-ethyl-1-[4-(1,3-oxazol-5-yl)phenyl]sulfanylurea

C12H13N3O2S — CID 87619771

IUPAC1-ethyl-1-[4-(1,3-oxazol-5-yl)phenyl]sulfanylurea
SMILESCCN(Sc1ccc(-c2cnco2)cc1)C(N)=O
InChIInChI=1S/C12H13N3O2S/c1-2-15(12(13)16)18-10-5-3-9(4-6-10)11-7-14-8-17-11/h3-8H,2H2,1H3,(H2,13,16)
InChIKeyJJXCWPZYHZGDOO-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.75
Rot. Bonds4

About 1-ethyl-1-[4-(1,3-oxazol-5-yl)phenyl]sulfanylurea

1-ethyl-1-[4-(1,3-oxazol-5-yl)phenyl]sulfanylurea (PubChem CID 87619771) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-ethyl-1-[4-(1,3-oxazol-5-yl)phenyl]sulfanylurea.

Molecular Properties

Compound Name1-ethyl-1-[4-(1,3-oxazol-5-yl)phenyl]sulfanylurea
PubChem CID87619771
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name1-ethyl-1-[4-(1,3-oxazol-5-yl)phenyl]sulfanylurea
SMILESCCN(Sc1ccc(-c2cnco2)cc1)C(N)=O
InChIInChI=1S/C12H13N3O2S/c1-2-15(12(13)16)18-10-5-3-9(4-6-10)11-7-14-8-17-11/h3-8H,2H2,1H3,(H2,13,16)
InChIKeyJJXCWPZYHZGDOO-UHFFFAOYSA-N
XLogP2.75
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-methyl-4-(1,3-oxazol-5-yl)aniline
CID 143735141
1-[4-(1,3-oxazol-5-yl)phenyl]ethanone
CID 22316930
2-amino-3-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]pentanamide;hydrochloride
CID 119724910
3-ethylsulfanyl-N-[4-(1,3-oxazol-5-yl)phenyl]propanamide
CID 87046910
5-(4-methylphenyl)-1,3-oxazole;4-(1,3-oxazol-5-yl)aniline
CID 159378893
(2S)-2-amino-N-[4-(1,3-oxazol-5-yl)phenyl]hexanamide
CID 103831428
3-(ethylamino)-2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]propanamide
CID 62853092
[(2S)-3-oxopentan-2-yl] 4-(1,3-oxazol-5-yl)benzoate
CID 97313933
N-cyclopropyl-N-methyl-4-(1,3-oxazol-5-yl)benzamide
CID 47413926
2-methoxy-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide
CID 60812605
4-(1,3-oxazol-5-yl)-N-prop-2-ynylbenzamide
CID 47262158
2-[4-(1,3-oxazol-5-yl)phenyl]ethanol
CID 55266243

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[4-(1,3-oxazol-5-yl)phenyl]sulfanylurea?
The IUPAC name of 1-ethyl-1-[4-(1,3-oxazol-5-yl)phenyl]sulfanylurea (CID 87619771) is 1-ethyl-1-[4-(1,3-oxazol-5-yl)phenyl]sulfanylurea.
What is the SMILES notation for 1-ethyl-1-[4-(1,3-oxazol-5-yl)phenyl]sulfanylurea?
The canonical SMILES for 1-ethyl-1-[4-(1,3-oxazol-5-yl)phenyl]sulfanylurea is CCN(Sc1ccc(-c2cnco2)cc1)C(N)=O.
What is the InChIKey of 1-ethyl-1-[4-(1,3-oxazol-5-yl)phenyl]sulfanylurea?
The InChIKey is JJXCWPZYHZGDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-15(12(13)16)18-10-5-3-9(4-6-10)11-7-14-8-17-11/h3-8H,2H2,1H3,(H2,13,16).
What are the key properties of 1-ethyl-1-[4-(1,3-oxazol-5-yl)phenyl]sulfanylurea?
1-ethyl-1-[4-(1,3-oxazol-5-yl)phenyl]sulfanylurea has a molecular weight of 263.32 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[4-(1,3-oxazol-5-yl)phenyl]sulfanylurea is sourced from PubChem (CID 87619771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).