N-(4-tert-butylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide

C14H15F2N3S2 — CID 135155051

IUPACN-(4-tert-butylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide
SMILESCC(C)(C)c1ccc(NC(=S)c2snnc2C(F)F)cc1
InChIInChI=1S/C14H15F2N3S2/c1-14(2,3)8-4-6-9(7-5-8)17-13(20)11-10(12(15)16)18-19-21-11/h4-7,12H,1-3H3,(H,17,20)
InChIKeyWKBKVHIHTFKIDZ-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.56
Rot. Bonds3

About N-(4-tert-butylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide

N-(4-tert-butylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide (PubChem CID 135155051) has the molecular formula C14H15F2N3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide
PubChem CID135155051
Molecular FormulaC14H15F2N3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC NameN-(4-tert-butylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide
SMILESCC(C)(C)c1ccc(NC(=S)c2snnc2C(F)F)cc1
InChIInChI=1S/C14H15F2N3S2/c1-14(2,3)8-4-6-9(7-5-8)17-13(20)11-10(12(15)16)18-19-21-11/h4-7,12H,1-3H3,(H,17,20)
InChIKeyWKBKVHIHTFKIDZ-UHFFFAOYSA-N
XLogP4.56
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.56
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 N-(4-tert-butylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide (CID 135155051) is N-(4-tert-butylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide is CC(C)(C)c1ccc(NC(=S)c2snnc2C(F)F)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The InChIKey is WKBKVHIHTFKIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3S2/c1-14(2,3)8-4-6-9(7-5-8)17-13(20)11-10(12(15)16)18-19-21-11/h4-7,12H,1-3H3,(H,17,20).
What are the key properties of N-(4-tert-butylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide?
N-(4-tert-butylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide has a molecular weight of 327.43 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide is sourced from PubChem (CID 135155051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).