4-(difluoromethyl)-N-(4-methylphenyl)thiadiazole-5-carbothioamide

C11H9F2N3S2 — CID 135171647

IUPAC4-(difluoromethyl)-N-(4-methylphenyl)thiadiazole-5-carbothioamide
SMILESCc1ccc(NC(=S)c2snnc2C(F)F)cc1
InChIInChI=1S/C11H9F2N3S2/c1-6-2-4-7(5-3-6)14-11(17)9-8(10(12)13)15-16-18-9/h2-5,10H,1H3,(H,14,17)
InChIKeyGMUXOQBQDDHBDF-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.57
Rot. Bonds3

About 4-(difluoromethyl)-N-(4-methylphenyl)thiadiazole-5-carbothioamide

4-(difluoromethyl)-N-(4-methylphenyl)thiadiazole-5-carbothioamide (PubChem CID 135171647) has the molecular formula C11H9F2N3S2 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-(4-methylphenyl)thiadiazole-5-carbothioamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-(4-methylphenyl)thiadiazole-5-carbothioamide
PubChem CID135171647
Molecular FormulaC11H9F2N3S2
Molecular Weight285.34 g/mol
Exact Mass285.02
IUPAC Name4-(difluoromethyl)-N-(4-methylphenyl)thiadiazole-5-carbothioamide
SMILESCc1ccc(NC(=S)c2snnc2C(F)F)cc1
InChIInChI=1S/C11H9F2N3S2/c1-6-2-4-7(5-3-6)14-11(17)9-8(10(12)13)15-16-18-9/h2-5,10H,1H3,(H,14,17)
InChIKeyGMUXOQBQDDHBDF-UHFFFAOYSA-N
XLogP3.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.57
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-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-4-(trifluoromethyl)aniline
CID 1483132
5-(4-Methylanilino)thiadiazole-4-carbonitrile
CID 14028173
4-methyl-N-[4-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide
CID 850828
N-[(4-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide
CID 57031214
N-[(2-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide
CID 57131893
N-[2-bromo-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide
CID 135153330
4-(difluoromethyl)-N-(2-fluoro-4-methylsulfanylphenyl)thiadiazole-5-carbothioamide
CID 135153338
N-(3-chloro-5-methylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide
CID 135153350
4-(difluoromethyl)-N-(3,5-dimethylphenyl)thiadiazole-5-carbothioamide
CID 135153406
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

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-(4-methylphenyl)thiadiazole-5-carbothioamide?
The IUPAC name of 4-(difluoromethyl)-N-(4-methylphenyl)thiadiazole-5-carbothioamide (CID 135171647) is 4-(difluoromethyl)-N-(4-methylphenyl)thiadiazole-5-carbothioamide.
What is the SMILES notation for 4-(difluoromethyl)-N-(4-methylphenyl)thiadiazole-5-carbothioamide?
The canonical SMILES for 4-(difluoromethyl)-N-(4-methylphenyl)thiadiazole-5-carbothioamide is Cc1ccc(NC(=S)c2snnc2C(F)F)cc1.
What is the InChIKey of 4-(difluoromethyl)-N-(4-methylphenyl)thiadiazole-5-carbothioamide?
The InChIKey is GMUXOQBQDDHBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3S2/c1-6-2-4-7(5-3-6)14-11(17)9-8(10(12)13)15-16-18-9/h2-5,10H,1H3,(H,14,17).
What are the key properties of 4-(difluoromethyl)-N-(4-methylphenyl)thiadiazole-5-carbothioamide?
4-(difluoromethyl)-N-(4-methylphenyl)thiadiazole-5-carbothioamide has a molecular weight of 285.34 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-(4-methylphenyl)thiadiazole-5-carbothioamide is sourced from PubChem (CID 135171647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).