4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

C14H17N3O3S — CID 53291921

IUPAC4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESCc1cc(C)cc(NC(=O)C(C)Sc2c([O-])on[n+]2C)c1
InChIInChI=1S/C14H17N3O3S/c1-8-5-9(2)7-11(6-8)15-12(18)10(3)21-13-14(19)20-16-17(13)4/h5-7,10H,1-4H3,(H-,15,16,18,19)
InChIKeyLKZNZNSMYUPIPR-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.31
Rot. Bonds4

About 4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53291921) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
PubChem CID53291921
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESCc1cc(C)cc(NC(=O)C(C)Sc2c([O-])on[n+]2C)c1
InChIInChI=1S/C14H17N3O3S/c1-8-5-9(2)7-11(6-8)15-12(18)10(3)21-13-14(19)20-16-17(13)4/h5-7,10H,1-4H3,(H-,15,16,18,19)
InChIKeyLKZNZNSMYUPIPR-UHFFFAOYSA-N
XLogP1.31
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate with MolForge

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Related Compounds

3-methyl-4-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53291943
4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291887
4-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291963
4-[1-(4-butoxycarbonylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53292045
4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53292603
(2S)-N-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)sulfanylpropanamide
CID 95048255
3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53293097
4-[1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53292725
4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292679
4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53292843
2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethylphenyl)propanamide
CID 11836491
4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292711

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (CID 53291921) is 4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is Cc1cc(C)cc(NC(=O)C(C)Sc2c([O-])on[n+]2C)c1.
What is the InChIKey of 4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is LKZNZNSMYUPIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-8-5-9(2)7-11(6-8)15-12(18)10(3)21-13-14(19)20-16-17(13)4/h5-7,10H,1-4H3,(H-,15,16,18,19).
What are the key properties of 4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 307.38 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).