N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide

C12H12ClFN4S2 — CID 2805618

IUPACN'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1nnc(SCc2c(F)cccc2Cl)s1
InChIInChI=1S/C12H12ClFN4S2/c1-18(2)7-15-11-16-17-12(20-11)19-6-8-9(13)4-3-5-10(8)14/h3-5,7H,6H2,1-2H3
InChIKeyIMBAEEDSJUOFDX-UHFFFAOYSA-N
MW330.84 g/mol
LogP3.84
Rot. Bonds5

About N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide

N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 2805618) has the molecular formula C12H12ClFN4S2 and a molecular weight of 330.84 g/mol. Its IUPAC name is N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
PubChem CID2805618
Molecular FormulaC12H12ClFN4S2
Molecular Weight330.84 g/mol
Exact Mass330.02
IUPAC NameN'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1nnc(SCc2c(F)cccc2Cl)s1
InChIInChI=1S/C12H12ClFN4S2/c1-18(2)7-15-11-16-17-12(20-11)19-6-8-9(13)4-3-5-10(8)14/h3-5,7H,6H2,1-2H3
InChIKeyIMBAEEDSJUOFDX-UHFFFAOYSA-N
XLogP3.84
TPSA41.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 53.84
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-[(2-Chloro-4-fluorobenzyl)thio]-1,3,4-thiadiazol-2-amine
CID 972610
5-{[(2-Chloro-6-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
CID 728593
N'-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
CID 5878814
5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 17448392
N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
CID 9583531
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 870054
5-[(2-Chloro-4-fluorobenzyl)sulfanyl]-1-methyl-1H-tetraazole
CID 5111178
N'-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
CID 6139752
N'-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
CID 2747642
5-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-1-methyltetrazole
CID 4085609
2-[(2-Chloro-4-fluorophenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
CID 45649888
2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
CID 47094993

Frequently Asked Questions

What is the IUPAC name of N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide (CID 2805618) is N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide is CN(C)C=Nc1nnc(SCc2c(F)cccc2Cl)s1.
What is the InChIKey of N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is IMBAEEDSJUOFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4S2/c1-18(2)7-15-11-16-17-12(20-11)19-6-8-9(13)4-3-5-10(8)14/h3-5,7H,6H2,1-2H3.
What are the key properties of N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide?
N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 330.84 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 2805618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).