4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

C14H17N3O3S — CID 53293673

IUPAC4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESCc1cccc(C)c1NC(=O)CCSc1c([O-])on[n+]1C
InChIInChI=1S/C14H17N3O3S/c1-9-5-4-6-10(2)12(9)15-11(18)7-8-21-13-14(19)20-16-17(13)3/h4-6H,7-8H2,1-3H3,(H-,15,16,18,19)
InChIKeyBFMWUUMQBIKXCW-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.31
Rot. Bonds5

About 4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53293673) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
PubChem CID53293673
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESCc1cccc(C)c1NC(=O)CCSc1c([O-])on[n+]1C
InChIInChI=1S/C14H17N3O3S/c1-9-5-4-6-10(2)12(9)15-11(18)7-8-21-13-14(19)20-16-17(13)3/h4-6H,7-8H2,1-3H3,(H-,15,16,18,19)
InChIKeyBFMWUUMQBIKXCW-UHFFFAOYSA-N
XLogP1.31
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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'}

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Related Compounds

4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291533
4-[3-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293685
4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293713
4-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293245
N-(2,6-dimethylphenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 23861664
4-[2-amino-3,5-dicyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296169
4-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293315
4-[3-(5-carboxy-2-methylanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293533
N-(2,6-dimethylphenyl)-3-hydroxypropanamide
CID 82112001
2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
CID 44784956
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291333
3-(2,6-dimethylanilino)-N-(2,6-dimethylphenyl)propanamide
CID 109035764

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (CID 53293673) is 4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is Cc1cccc(C)c1NC(=O)CCSc1c([O-])on[n+]1C.
What is the InChIKey of 4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is BFMWUUMQBIKXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-9-5-4-6-10(2)12(9)15-11(18)7-8-21-13-14(19)20-16-17(13)3/h4-6H,7-8H2,1-3H3,(H-,15,16,18,19).
What are the key properties of 4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 307.38 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53293673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).