N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide

C11H5ClF5N3S2 — CID 135153637

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide
SMILESFC(F)c1nnsc1C(=S)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H5ClF5N3S2/c12-5-3-4(11(15,16)17)1-2-6(5)18-10(21)8-7(9(13)14)19-20-22-8/h1-3,9H,(H,18,21)
InChIKeyVVPNQFISQAASNY-UHFFFAOYSA-N
MW373.76 g/mol
LogP4.94
Rot. Bonds3

About N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide (PubChem CID 135153637) has the molecular formula C11H5ClF5N3S2 and a molecular weight of 373.76 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide
PubChem CID135153637
Molecular FormulaC11H5ClF5N3S2
Molecular Weight373.76 g/mol
Exact Mass372.95
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide
SMILESFC(F)c1nnsc1C(=S)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H5ClF5N3S2/c12-5-3-4(11(15,16)17)1-2-6(5)18-10(21)8-7(9(13)14)19-20-22-8/h1-3,9H,(H,18,21)
InChIKeyVVPNQFISQAASNY-UHFFFAOYSA-N
XLogP4.94
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 54.94
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-[2-chloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide (CID 135153637) is N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide is FC(F)c1nnsc1C(=S)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The InChIKey is VVPNQFISQAASNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF5N3S2/c12-5-3-4(11(15,16)17)1-2-6(5)18-10(21)8-7(9(13)14)19-20-22-8/h1-3,9H,(H,18,21).
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide?
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide has a molecular weight of 373.76 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide is sourced from PubChem (CID 135153637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).