4-(difluoromethyl)-N-(3,5-dimethylphenyl)thiadiazole-5-carbothioamide

C12H11F2N3S2 — CID 135153406

IUPAC4-(difluoromethyl)-N-(3,5-dimethylphenyl)thiadiazole-5-carbothioamide
SMILESCc1cc(C)cc(NC(=S)c2snnc2C(F)F)c1
InChIInChI=1S/C12H11F2N3S2/c1-6-3-7(2)5-8(4-6)15-12(18)10-9(11(13)14)16-17-19-10/h3-5,11H,1-2H3,(H,15,18)
InChIKeyBDUPACGQIJLUHX-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.88
Rot. Bonds3

About 4-(difluoromethyl)-N-(3,5-dimethylphenyl)thiadiazole-5-carbothioamide

4-(difluoromethyl)-N-(3,5-dimethylphenyl)thiadiazole-5-carbothioamide (PubChem CID 135153406) has the molecular formula C12H11F2N3S2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-(3,5-dimethylphenyl)thiadiazole-5-carbothioamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-(3,5-dimethylphenyl)thiadiazole-5-carbothioamide
PubChem CID135153406
Molecular FormulaC12H11F2N3S2
Molecular Weight299.37 g/mol
Exact Mass299.04
IUPAC Name4-(difluoromethyl)-N-(3,5-dimethylphenyl)thiadiazole-5-carbothioamide
SMILESCc1cc(C)cc(NC(=S)c2snnc2C(F)F)c1
InChIInChI=1S/C12H11F2N3S2/c1-6-3-7(2)5-8(4-6)15-12(18)10-9(11(13)14)16-17-19-10/h3-5,11H,1-2H3,(H,15,18)
InChIKeyBDUPACGQIJLUHX-UHFFFAOYSA-N
XLogP3.88
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-5-methylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide
CID 135153350
N-[4-chloro-3-(fluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide
CID 135153407
4-(difluoromethyl)-N-[4-(dimethylamino)phenyl]thiadiazole-5-carbothioamide
CID 135153412
N-(3-chloro-5-methylphenyl)-4-(trifluoromethyl)thiadiazole-5-carbothioamide
CID 135153491
4-propan-2-yl-N-[3-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide
CID 135153496
N-[2-(3,4-difluorophenyl)phenyl]-4-methylthiadiazole-5-carbothioamide
CID 135153535
4-(difluoromethyl)-N-(4-fluorophenyl)thiadiazole-5-carbothioamide
CID 135153554
N-(3-fluoro-5-methylphenyl)-4-(trifluoromethyl)thiadiazole-5-carbothioamide
CID 135153563
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide
CID 135153596
4-(difluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide
CID 135153614
4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide
CID 135153630
4-(difluoromethyl)-N-(3-fluoro-5-methylphenyl)thiadiazole-5-carbothioamide
CID 135153635

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-(3,5-dimethylphenyl)thiadiazole-5-carbothioamide?
The IUPAC name of 4-(difluoromethyl)-N-(3,5-dimethylphenyl)thiadiazole-5-carbothioamide (CID 135153406) is 4-(difluoromethyl)-N-(3,5-dimethylphenyl)thiadiazole-5-carbothioamide.
What is the SMILES notation for 4-(difluoromethyl)-N-(3,5-dimethylphenyl)thiadiazole-5-carbothioamide?
The canonical SMILES for 4-(difluoromethyl)-N-(3,5-dimethylphenyl)thiadiazole-5-carbothioamide is Cc1cc(C)cc(NC(=S)c2snnc2C(F)F)c1.
What is the InChIKey of 4-(difluoromethyl)-N-(3,5-dimethylphenyl)thiadiazole-5-carbothioamide?
The InChIKey is BDUPACGQIJLUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3S2/c1-6-3-7(2)5-8(4-6)15-12(18)10-9(11(13)14)16-17-19-10/h3-5,11H,1-2H3,(H,15,18).
What are the key properties of 4-(difluoromethyl)-N-(3,5-dimethylphenyl)thiadiazole-5-carbothioamide?
4-(difluoromethyl)-N-(3,5-dimethylphenyl)thiadiazole-5-carbothioamide has a molecular weight of 299.37 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-(3,5-dimethylphenyl)thiadiazole-5-carbothioamide is sourced from PubChem (CID 135153406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).