N-[4-chloro-3-(fluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide

C11H7ClF3N3S2 — CID 135153407

IUPACN-[4-chloro-3-(fluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide
SMILESFCc1cc(NC(=S)c2snnc2C(F)F)ccc1Cl
InChIInChI=1S/C11H7ClF3N3S2/c12-7-2-1-6(3-5(7)4-13)16-11(19)9-8(10(14)15)17-18-20-9/h1-3,10H,4H2,(H,16,19)
InChIKeyHXDBLSVPKZOYMP-UHFFFAOYSA-N
MW337.78 g/mol
LogP4.39
Rot. Bonds4

About N-[4-chloro-3-(fluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide

N-[4-chloro-3-(fluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide (PubChem CID 135153407) has the molecular formula C11H7ClF3N3S2 and a molecular weight of 337.78 g/mol. Its IUPAC name is N-[4-chloro-3-(fluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide.

Molecular Properties

Compound NameN-[4-chloro-3-(fluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide
PubChem CID135153407
Molecular FormulaC11H7ClF3N3S2
Molecular Weight337.78 g/mol
Exact Mass336.97
IUPAC NameN-[4-chloro-3-(fluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide
SMILESFCc1cc(NC(=S)c2snnc2C(F)F)ccc1Cl
InChIInChI=1S/C11H7ClF3N3S2/c12-7-2-1-6(3-5(7)4-13)16-11(19)9-8(10(14)15)17-18-20-9/h1-3,10H,4H2,(H,16,19)
InChIKeyHXDBLSVPKZOYMP-UHFFFAOYSA-N
XLogP4.39
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 54.39
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-chloro-3-(fluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The IUPAC name of N-[4-chloro-3-(fluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide (CID 135153407) is N-[4-chloro-3-(fluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide.
What is the SMILES notation for N-[4-chloro-3-(fluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The canonical SMILES for N-[4-chloro-3-(fluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide is FCc1cc(NC(=S)c2snnc2C(F)F)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(fluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The InChIKey is HXDBLSVPKZOYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3S2/c12-7-2-1-6(3-5(7)4-13)16-11(19)9-8(10(14)15)17-18-20-9/h1-3,10H,4H2,(H,16,19).
What are the key properties of N-[4-chloro-3-(fluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide?
N-[4-chloro-3-(fluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide has a molecular weight of 337.78 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(fluoromethyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide is sourced from PubChem (CID 135153407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).