N-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide

C14H15F2N3OS2 — CID 42805505

IUPACN-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nnc(SCc2c(F)cccc2F)s1
InChIInChI=1S/C14H15F2N3OS2/c1-14(2,3)11(20)17-12-18-19-13(22-12)21-7-8-9(15)5-4-6-10(8)16/h4-6H,7H2,1-3H3,(H,17,18,20)
InChIKeyCUJKXYUKVUHHSU-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.09
Rot. Bonds4

About N-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide

N-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (PubChem CID 42805505) has the molecular formula C14H15F2N3OS2 and a molecular weight of 343.42 g/mol. Its IUPAC name is N-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
PubChem CID42805505
Molecular FormulaC14H15F2N3OS2
Molecular Weight343.42 g/mol
Exact Mass343.06
IUPAC NameN-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nnc(SCc2c(F)cccc2F)s1
InChIInChI=1S/C14H15F2N3OS2/c1-14(2,3)11(20)17-12-18-19-13(22-12)21-7-8-9(15)5-4-6-10(8)16/h4-6H,7H2,1-3H3,(H,17,18,20)
InChIKeyCUJKXYUKVUHHSU-UHFFFAOYSA-N
XLogP4.09
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2-dimethylpropanamide
CID 3591785
N-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 42805507
2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 17320877
4-tert-butyl-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3315489
2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 1462627
N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide
CID 100514692
2,2-dimethyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 5051222
2-fluoro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864454
2-(4-tert-butylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3319268
(E)-N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 44957906
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
CID 16549557
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 5109863

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (CID 42805505) is N-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1nnc(SCc2c(F)cccc2F)s1.
What is the InChIKey of N-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The InChIKey is CUJKXYUKVUHHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3OS2/c1-14(2,3)11(20)17-12-18-19-13(22-12)21-7-8-9(15)5-4-6-10(8)16/h4-6H,7H2,1-3H3,(H,17,18,20).
What are the key properties of N-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
N-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide has a molecular weight of 343.42 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 42805505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).