(Z)-N-[3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-yl]benzenecarboximidate

C12H14N4O2S — CID 53275367

IUPAC(Z)-N-[3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-yl]benzenecarboximidate
SMILESCSc1c(/N=C(\[O-])c2ccccc2)on[n+]1N(C)C
InChIInChI=1S/C12H14N4O2S/c1-15(2)16-12(19-3)11(18-14-16)13-10(17)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyRRTGUKPKWNDWLD-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.32
Rot. Bonds4

About (Z)-N-[3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-yl]benzenecarboximidate

(Z)-N-[3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-yl]benzenecarboximidate (PubChem CID 53275367) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is (Z)-N-[3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-yl]benzenecarboximidate.

Molecular Properties

Compound Name(Z)-N-[3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-yl]benzenecarboximidate
PubChem CID53275367
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name(Z)-N-[3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-yl]benzenecarboximidate
SMILESCSc1c(/N=C(\[O-])c2ccccc2)on[n+]1N(C)C
InChIInChI=1S/C12H14N4O2S/c1-15(2)16-12(19-3)11(18-14-16)13-10(17)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyRRTGUKPKWNDWLD-UHFFFAOYSA-N
XLogP0.32
TPSA68.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)-4-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
CID 173259231
(Z)-N-[4-bromo-3-(4-methylphenyl)oxadiazol-3-ium-5-yl]benzenecarboximidate
CID 177401320
3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-olate
CID 12718554
(Z)-N-(3-methyloxadiazol-3-ium-5-yl)benzenecarboximidate
CID 46784481
(Z)-N-[4-[(2-methoxyethylamino)methyl]-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate;hydrochloride
CID 53275195
(Z)-N-[4-(2-ethoxy-2-oxoacetyl)-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate
CID 53277387
sodium N-phenylbenzenecarboximidate
CID 101478237
phenyl-[4-(2-trimethylsilylethynyl)phenyl]methanone
CID 15849413
sodium N-hydroxybenzenecarboximidate
CID 141386787
N-(5-diazonio-2,4-dimethoxyphenyl)benzenecarboximidate;hydrochloride
CID 171375778
(2R)-2-methylsulfanyl-2-methylsulfinyl-1-phenylethanone
CID 100950830
[(E)-3,4-diphenylbut-3-en-1-ynyl]-trimethylsilane
CID 135024613

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-yl]benzenecarboximidate?
The IUPAC name of (Z)-N-[3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-yl]benzenecarboximidate (CID 53275367) is (Z)-N-[3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-yl]benzenecarboximidate.
What is the SMILES notation for (Z)-N-[3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-yl]benzenecarboximidate?
The canonical SMILES for (Z)-N-[3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-yl]benzenecarboximidate is CSc1c(/N=C(\[O-])c2ccccc2)on[n+]1N(C)C.
What is the InChIKey of (Z)-N-[3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-yl]benzenecarboximidate?
The InChIKey is RRTGUKPKWNDWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-15(2)16-12(19-3)11(18-14-16)13-10(17)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of (Z)-N-[3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-yl]benzenecarboximidate?
(Z)-N-[3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-yl]benzenecarboximidate has a molecular weight of 278.34 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-yl]benzenecarboximidate is sourced from PubChem (CID 53275367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).