4-(difluoromethyl)-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]thiadiazole-5-carbothioamide

C15H17F2N3S3 — CID 135154144

IUPAC4-(difluoromethyl)-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]thiadiazole-5-carbothioamide
SMILESCC(C)SC(C)c1ccccc1NC(=S)c1snnc1C(F)F
InChIInChI=1S/C15H17F2N3S3/c1-8(2)22-9(3)10-6-4-5-7-11(10)18-15(21)13-12(14(16)17)19-20-23-13/h4-9,14H,1-3H3,(H,18,21)
InChIKeyZPEHROTVQSTUSG-UHFFFAOYSA-N
MW373.52 g/mol
LogP5.47
Rot. Bonds6

About 4-(difluoromethyl)-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]thiadiazole-5-carbothioamide

4-(difluoromethyl)-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]thiadiazole-5-carbothioamide (PubChem CID 135154144) has the molecular formula C15H17F2N3S3 and a molecular weight of 373.52 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]thiadiazole-5-carbothioamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]thiadiazole-5-carbothioamide
PubChem CID135154144
Molecular FormulaC15H17F2N3S3
Molecular Weight373.52 g/mol
Exact Mass373.06
IUPAC Name4-(difluoromethyl)-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]thiadiazole-5-carbothioamide
SMILESCC(C)SC(C)c1ccccc1NC(=S)c1snnc1C(F)F
InChIInChI=1S/C15H17F2N3S3/c1-8(2)22-9(3)10-6-4-5-7-11(10)18-15(21)13-12(14(16)17)19-20-23-13/h4-9,14H,1-3H3,(H,18,21)
InChIKeyZPEHROTVQSTUSG-UHFFFAOYSA-N
XLogP5.47
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 55.47
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-[2-(1-propan-2-ylsulfanylethyl)phenyl]thiadiazole-5-carbothioamide?
The IUPAC name of 4-(difluoromethyl)-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]thiadiazole-5-carbothioamide (CID 135154144) is 4-(difluoromethyl)-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]thiadiazole-5-carbothioamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]thiadiazole-5-carbothioamide?
The canonical SMILES for 4-(difluoromethyl)-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]thiadiazole-5-carbothioamide is CC(C)SC(C)c1ccccc1NC(=S)c1snnc1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]thiadiazole-5-carbothioamide?
The InChIKey is ZPEHROTVQSTUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3S3/c1-8(2)22-9(3)10-6-4-5-7-11(10)18-15(21)13-12(14(16)17)19-20-23-13/h4-9,14H,1-3H3,(H,18,21).
What are the key properties of 4-(difluoromethyl)-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]thiadiazole-5-carbothioamide?
4-(difluoromethyl)-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]thiadiazole-5-carbothioamide has a molecular weight of 373.52 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]thiadiazole-5-carbothioamide is sourced from PubChem (CID 135154144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).