N-(4-bromo-2-fluorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide

C10H5BrF3N3S2 — CID 135153560

IUPACN-(4-bromo-2-fluorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide
SMILESFc1cc(Br)ccc1NC(=S)c1snnc1C(F)F
InChIInChI=1S/C10H5BrF3N3S2/c11-4-1-2-6(5(12)3-4)15-10(18)8-7(9(13)14)16-17-19-8/h1-3,9H,(H,15,18)
InChIKeyIMHAGHXNTFOOHK-UHFFFAOYSA-N
MW368.20 g/mol
LogP4.16
Rot. Bonds3

About N-(4-bromo-2-fluorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide

N-(4-bromo-2-fluorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide (PubChem CID 135153560) has the molecular formula C10H5BrF3N3S2 and a molecular weight of 368.20 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide
PubChem CID135153560
Molecular FormulaC10H5BrF3N3S2
Molecular Weight368.20 g/mol
Exact Mass366.91
IUPAC NameN-(4-bromo-2-fluorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide
SMILESFc1cc(Br)ccc1NC(=S)c1snnc1C(F)F
InChIInChI=1S/C10H5BrF3N3S2/c11-4-1-2-6(5(12)3-4)15-10(18)8-7(9(13)14)16-17-19-8/h1-3,9H,(H,15,18)
InChIKeyIMHAGHXNTFOOHK-UHFFFAOYSA-N
XLogP4.16
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 54.16
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-bromo-2-fluorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide (CID 135153560) is N-(4-bromo-2-fluorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide is Fc1cc(Br)ccc1NC(=S)c1snnc1C(F)F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The InChIKey is IMHAGHXNTFOOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3N3S2/c11-4-1-2-6(5(12)3-4)15-10(18)8-7(9(13)14)16-17-19-8/h1-3,9H,(H,15,18).
What are the key properties of N-(4-bromo-2-fluorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide?
N-(4-bromo-2-fluorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide has a molecular weight of 368.20 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide is sourced from PubChem (CID 135153560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).