4-(difluoromethyl)-N-(3-methylsulfanylphenyl)thiadiazole-5-carbothioamide

C11H9F2N3S3 — CID 135153593

IUPAC4-(difluoromethyl)-N-(3-methylsulfanylphenyl)thiadiazole-5-carbothioamide
SMILESCSc1cccc(NC(=S)c2snnc2C(F)F)c1
InChIInChI=1S/C11H9F2N3S3/c1-18-7-4-2-3-6(5-7)14-11(17)9-8(10(12)13)15-16-19-9/h2-5,10H,1H3,(H,14,17)
InChIKeyVQOLQJGRFVMFDG-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.99
Rot. Bonds4

About 4-(difluoromethyl)-N-(3-methylsulfanylphenyl)thiadiazole-5-carbothioamide

4-(difluoromethyl)-N-(3-methylsulfanylphenyl)thiadiazole-5-carbothioamide (PubChem CID 135153593) has the molecular formula C11H9F2N3S3 and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-(3-methylsulfanylphenyl)thiadiazole-5-carbothioamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-(3-methylsulfanylphenyl)thiadiazole-5-carbothioamide
PubChem CID135153593
Molecular FormulaC11H9F2N3S3
Molecular Weight317.41 g/mol
Exact Mass316.99
IUPAC Name4-(difluoromethyl)-N-(3-methylsulfanylphenyl)thiadiazole-5-carbothioamide
SMILESCSc1cccc(NC(=S)c2snnc2C(F)F)c1
InChIInChI=1S/C11H9F2N3S3/c1-18-7-4-2-3-6(5-7)14-11(17)9-8(10(12)13)15-16-19-9/h2-5,10H,1H3,(H,14,17)
InChIKeyVQOLQJGRFVMFDG-UHFFFAOYSA-N
XLogP3.99
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylsulfanylphenyl)thiadiazole-5-carbothioamide?
The IUPAC name of 4-(difluoromethyl)-N-(3-methylsulfanylphenyl)thiadiazole-5-carbothioamide (CID 135153593) is 4-(difluoromethyl)-N-(3-methylsulfanylphenyl)thiadiazole-5-carbothioamide.
What is the SMILES notation for 4-(difluoromethyl)-N-(3-methylsulfanylphenyl)thiadiazole-5-carbothioamide?
The canonical SMILES for 4-(difluoromethyl)-N-(3-methylsulfanylphenyl)thiadiazole-5-carbothioamide is CSc1cccc(NC(=S)c2snnc2C(F)F)c1.
What is the InChIKey of 4-(difluoromethyl)-N-(3-methylsulfanylphenyl)thiadiazole-5-carbothioamide?
The InChIKey is VQOLQJGRFVMFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3S3/c1-18-7-4-2-3-6(5-7)14-11(17)9-8(10(12)13)15-16-19-9/h2-5,10H,1H3,(H,14,17).
What are the key properties of 4-(difluoromethyl)-N-(3-methylsulfanylphenyl)thiadiazole-5-carbothioamide?
4-(difluoromethyl)-N-(3-methylsulfanylphenyl)thiadiazole-5-carbothioamide has a molecular weight of 317.41 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-(3-methylsulfanylphenyl)thiadiazole-5-carbothioamide is sourced from PubChem (CID 135153593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).