(NE)-N-[5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]methanesulfonamide

C11H13N3O2S2 — CID 135908335

IUPAC(NE)-N-[5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]methanesulfonamide
SMILESCc1ccc(C2=NN/C(=N\S(C)(=O)=O)SC2)cc1
InChIInChI=1S/C11H13N3O2S2/c1-8-3-5-9(6-4-8)10-7-17-11(13-12-10)14-18(2,15)16/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyFVOFDSQQQVJSBT-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.35
Rot. Bonds2

About (NE)-N-[5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]methanesulfonamide

(NE)-N-[5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]methanesulfonamide (PubChem CID 135908335) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is (NE)-N-[5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]methanesulfonamide.

Molecular Properties

Compound Name(NE)-N-[5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]methanesulfonamide
PubChem CID135908335
Molecular FormulaC11H13N3O2S2
Molecular Weight283.38 g/mol
Exact Mass283.04
IUPAC Name(NE)-N-[5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]methanesulfonamide
SMILESCc1ccc(C2=NN/C(=N\S(C)(=O)=O)SC2)cc1
InChIInChI=1S/C11H13N3O2S2/c1-8-3-5-9(6-4-8)10-7-17-11(13-12-10)14-18(2,15)16/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyFVOFDSQQQVJSBT-UHFFFAOYSA-N
XLogP1.35
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]methanesulfonamide?
The IUPAC name of (NE)-N-[5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]methanesulfonamide (CID 135908335) is (NE)-N-[5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]methanesulfonamide.
What is the SMILES notation for (NE)-N-[5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]methanesulfonamide?
The canonical SMILES for (NE)-N-[5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]methanesulfonamide is Cc1ccc(C2=NN/C(=N\S(C)(=O)=O)SC2)cc1.
What is the InChIKey of (NE)-N-[5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]methanesulfonamide?
The InChIKey is FVOFDSQQQVJSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S2/c1-8-3-5-9(6-4-8)10-7-17-11(13-12-10)14-18(2,15)16/h3-6H,7H2,1-2H3,(H,13,14).
What are the key properties of (NE)-N-[5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]methanesulfonamide?
(NE)-N-[5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]methanesulfonamide has a molecular weight of 283.38 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]methanesulfonamide is sourced from PubChem (CID 135908335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).