N'-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide

C13H13FN4OS2 — CID 2799383

IUPACN'-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1nnc(SCC(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C13H13FN4OS2/c1-18(2)8-15-12-16-17-13(21-12)20-7-11(19)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyFCKZJJFXBBGATP-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.87
Rot. Bonds6

About N'-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide

N'-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 2799383) has the molecular formula C13H13FN4OS2 and a molecular weight of 324.41 g/mol. Its IUPAC name is N'-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
PubChem CID2799383
Molecular FormulaC13H13FN4OS2
Molecular Weight324.41 g/mol
Exact Mass324.05
IUPAC NameN'-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1nnc(SCC(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C13H13FN4OS2/c1-18(2)8-15-12-16-17-13(21-12)20-7-11(19)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyFCKZJJFXBBGATP-UHFFFAOYSA-N
XLogP2.87
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.87
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide (CID 2799383) is N'-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide is CN(C)C=Nc1nnc(SCC(=O)c2ccc(F)cc2)s1.
What is the InChIKey of N'-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is FCKZJJFXBBGATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4OS2/c1-18(2)8-15-12-16-17-13(21-12)20-7-11(19)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of N'-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide?
N'-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 324.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 2799383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).