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

C12H13FN4S2 — CID 2747642

IUPACN'-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1nnc(SCc2ccc(F)cc2)s1
InChIInChI=1S/C12H13FN4S2/c1-17(2)8-14-11-15-16-12(19-11)18-7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyVQYMHKOWJYGNJB-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.19
Rot. Bonds5

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

N'-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 2747642) has the molecular formula C12H13FN4S2 and a molecular weight of 296.40 g/mol. Its IUPAC name is N'-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
PubChem CID2747642
Molecular FormulaC12H13FN4S2
Molecular Weight296.40 g/mol
Exact Mass296.06
IUPAC NameN'-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1nnc(SCc2ccc(F)cc2)s1
InChIInChI=1S/C12H13FN4S2/c1-17(2)8-14-11-15-16-12(19-11)18-7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyVQYMHKOWJYGNJB-UHFFFAOYSA-N
XLogP3.19
TPSA41.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-Fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 723666
5-(2-Fluoro-benzylsulfanyl)-[1,3,4]thiadiazol-2-ylamine
CID 735097
5-[(4-Fluorophenyl)methylsulfanyl]-1-methyltetrazole
CID 2266188
Tetrazole, 5-(2,6-difluorobenzylthio)-1-methyl-
CID 581253
2-(1,3-Dimethylureido)-5-(3-fluorobenzylthio)-1,3,4-thiadiazole
CID 5170889
5-(2-Fluoro-benzylsulfanyl)-1-methyl-1H-tetrazole
CID 656320
5-(((3-Fluorophenyl)methyl)thio)-N-methyl-1,3,4-thiadiazol-2-amine
CID 8228889
N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
CID 2805618
N'-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
CID 5878814
N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
CID 9583531
5-[(3-Fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-ylamine
CID 1480621
1-[5-[(2-Fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea
CID 13477548

Frequently Asked Questions

What is the IUPAC name of N'-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide (CID 2747642) is N'-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide is CN(C)C=Nc1nnc(SCc2ccc(F)cc2)s1.
What is the InChIKey of N'-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is VQYMHKOWJYGNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4S2/c1-17(2)8-14-11-15-16-12(19-11)18-7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of N'-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide?
N'-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 296.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 2747642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).