4-(difluoromethyl)-N-(3-fluoro-5-methylphenyl)thiadiazole-5-carbothioamide

C11H8F3N3S2 — CID 135153635

IUPAC4-(difluoromethyl)-N-(3-fluoro-5-methylphenyl)thiadiazole-5-carbothioamide
SMILESCc1cc(F)cc(NC(=S)c2snnc2C(F)F)c1
InChIInChI=1S/C11H8F3N3S2/c1-5-2-6(12)4-7(3-5)15-11(18)9-8(10(13)14)16-17-19-9/h2-4,10H,1H3,(H,15,18)
InChIKeyASRZLRJOEBAOQZ-UHFFFAOYSA-N
MW303.33 g/mol
LogP3.71
Rot. Bonds3

About 4-(difluoromethyl)-N-(3-fluoro-5-methylphenyl)thiadiazole-5-carbothioamide

4-(difluoromethyl)-N-(3-fluoro-5-methylphenyl)thiadiazole-5-carbothioamide (PubChem CID 135153635) has the molecular formula C11H8F3N3S2 and a molecular weight of 303.33 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-(3-fluoro-5-methylphenyl)thiadiazole-5-carbothioamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-(3-fluoro-5-methylphenyl)thiadiazole-5-carbothioamide
PubChem CID135153635
Molecular FormulaC11H8F3N3S2
Molecular Weight303.33 g/mol
Exact Mass303.01
IUPAC Name4-(difluoromethyl)-N-(3-fluoro-5-methylphenyl)thiadiazole-5-carbothioamide
SMILESCc1cc(F)cc(NC(=S)c2snnc2C(F)F)c1
InChIInChI=1S/C11H8F3N3S2/c1-5-2-6(12)4-7(3-5)15-11(18)9-8(10(13)14)16-17-19-9/h2-4,10H,1H3,(H,15,18)
InChIKeyASRZLRJOEBAOQZ-UHFFFAOYSA-N
XLogP3.71
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-(3-fluoro-5-methylphenyl)thiadiazole-5-carbothioamide?
The IUPAC name of 4-(difluoromethyl)-N-(3-fluoro-5-methylphenyl)thiadiazole-5-carbothioamide (CID 135153635) is 4-(difluoromethyl)-N-(3-fluoro-5-methylphenyl)thiadiazole-5-carbothioamide.
What is the SMILES notation for 4-(difluoromethyl)-N-(3-fluoro-5-methylphenyl)thiadiazole-5-carbothioamide?
The canonical SMILES for 4-(difluoromethyl)-N-(3-fluoro-5-methylphenyl)thiadiazole-5-carbothioamide is Cc1cc(F)cc(NC(=S)c2snnc2C(F)F)c1.
What is the InChIKey of 4-(difluoromethyl)-N-(3-fluoro-5-methylphenyl)thiadiazole-5-carbothioamide?
The InChIKey is ASRZLRJOEBAOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3S2/c1-5-2-6(12)4-7(3-5)15-11(18)9-8(10(13)14)16-17-19-9/h2-4,10H,1H3,(H,15,18).
What are the key properties of 4-(difluoromethyl)-N-(3-fluoro-5-methylphenyl)thiadiazole-5-carbothioamide?
4-(difluoromethyl)-N-(3-fluoro-5-methylphenyl)thiadiazole-5-carbothioamide has a molecular weight of 303.33 g/mol, XLogP of 3.71, 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-fluoro-5-methylphenyl)thiadiazole-5-carbothioamide is sourced from PubChem (CID 135153635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).