4-(difluoromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide

C11H7F4N3O2S3 — CID 135153577

IUPAC4-(difluoromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide
SMILESO=S(=O)(c1ccc(NC(=S)c2snnc2C(F)F)cc1)C(F)F
InChIInChI=1S/C11H7F4N3O2S3/c12-9(13)7-8(22-18-17-7)10(21)16-5-1-3-6(4-2-5)23(19,20)11(14)15/h1-4,9,11H,(H,16,21)
InChIKeyFKBSAAWSASBJNT-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.26
Rot. Bonds5

About 4-(difluoromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide

4-(difluoromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide (PubChem CID 135153577) has the molecular formula C11H7F4N3O2S3 and a molecular weight of 385.39 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide
PubChem CID135153577
Molecular FormulaC11H7F4N3O2S3
Molecular Weight385.39 g/mol
Exact Mass384.96
IUPAC Name4-(difluoromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide
SMILESO=S(=O)(c1ccc(NC(=S)c2snnc2C(F)F)cc1)C(F)F
InChIInChI=1S/C11H7F4N3O2S3/c12-9(13)7-8(22-18-17-7)10(21)16-5-1-3-6(4-2-5)23(19,20)11(14)15/h1-4,9,11H,(H,16,21)
InChIKeyFKBSAAWSASBJNT-UHFFFAOYSA-N
XLogP3.26
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethyl)-N-[4-(trifluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide
CID 135153706
N-[2-chloro-4-(difluoromethylsulfonyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide
CID 135153340
4-(difluoromethyl)-N-(4-fluorophenyl)thiadiazole-5-carbothioamide
CID 135153554
N-[4-(difluoromethylsulfonyl)phenyl]prop-2-enamide
CID 43616637
3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
CID 62230790
N-[2-bromo-5-(trifluoromethoxy)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide
CID 135153673
4-acetamido-N-[4-(difluoromethylsulfonyl)phenyl]benzamide
CID 26898710
N-[4-(difluoromethylsulfonyl)phenyl]-2-methoxypropanamide
CID 47301190
N-[4-[[4-(difluoromethylsulfonyl)phenyl]sulfamoyl]phenyl]acetamide
CID 2454469
N-[4-(difluoromethylsulfonyl)phenyl]adamantane-1-carboxamide
CID 4880033
N-[4-(difluoromethylsulfonyl)phenyl]oxane-4-carboxamide
CID 31972791
4-(difluoromethylsulfonyl)-N-(thiadiazol-4-ylmethyl)aniline
CID 43683901

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide?
The IUPAC name of 4-(difluoromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide (CID 135153577) is 4-(difluoromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide?
The canonical SMILES for 4-(difluoromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide is O=S(=O)(c1ccc(NC(=S)c2snnc2C(F)F)cc1)C(F)F.
What is the InChIKey of 4-(difluoromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide?
The InChIKey is FKBSAAWSASBJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4N3O2S3/c12-9(13)7-8(22-18-17-7)10(21)16-5-1-3-6(4-2-5)23(19,20)11(14)15/h1-4,9,11H,(H,16,21).
What are the key properties of 4-(difluoromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide?
4-(difluoromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide has a molecular weight of 385.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]thiadiazole-5-carbothioamide is sourced from PubChem (CID 135153577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).