N-(3,4-dichlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide

C10H5Cl2F2N3S2 — CID 135153521

IUPACN-(3,4-dichlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide
SMILESFC(F)c1nnsc1C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H5Cl2F2N3S2/c11-5-2-1-4(3-6(5)12)15-10(18)8-7(9(13)14)16-17-19-8/h1-3,9H,(H,15,18)
InChIKeyGWRZWAAYCMTGQH-UHFFFAOYSA-N
MW340.21 g/mol
LogP4.57
Rot. Bonds3

About N-(3,4-dichlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide

N-(3,4-dichlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide (PubChem CID 135153521) has the molecular formula C10H5Cl2F2N3S2 and a molecular weight of 340.21 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide
PubChem CID135153521
Molecular FormulaC10H5Cl2F2N3S2
Molecular Weight340.21 g/mol
Exact Mass338.93
IUPAC NameN-(3,4-dichlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide
SMILESFC(F)c1nnsc1C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H5Cl2F2N3S2/c11-5-2-1-4(3-6(5)12)15-10(18)8-7(9(13)14)16-17-19-8/h1-3,9H,(H,15,18)
InChIKeyGWRZWAAYCMTGQH-UHFFFAOYSA-N
XLogP4.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 54.57
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-(3,4-dichlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide (CID 135153521) is N-(3,4-dichlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide is FC(F)c1nnsc1C(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The InChIKey is GWRZWAAYCMTGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2F2N3S2/c11-5-2-1-4(3-6(5)12)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-(3,4-dichlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide?
N-(3,4-dichlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide has a molecular weight of 340.21 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide is sourced from PubChem (CID 135153521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).