N-(4,4-difluorobut-3-enyl)-5-phenylthiadiazole-4-carbothioamide

C13H11F2N3S2 — CID 139818235

IUPACN-(4,4-difluorobut-3-enyl)-5-phenylthiadiazole-4-carbothioamide
SMILESFC(F)=CCCNC(=S)c1nnsc1-c1ccccc1
InChIInChI=1S/C13H11F2N3S2/c14-10(15)7-4-8-16-13(19)11-12(20-18-17-11)9-5-2-1-3-6-9/h1-3,5-7H,4,8H2,(H,16,19)
InChIKeyYMYRKTGOUAELHP-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.64
Rot. Bonds5

About N-(4,4-difluorobut-3-enyl)-5-phenylthiadiazole-4-carbothioamide

N-(4,4-difluorobut-3-enyl)-5-phenylthiadiazole-4-carbothioamide (PubChem CID 139818235) has the molecular formula C13H11F2N3S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-(4,4-difluorobut-3-enyl)-5-phenylthiadiazole-4-carbothioamide.

Molecular Properties

Compound NameN-(4,4-difluorobut-3-enyl)-5-phenylthiadiazole-4-carbothioamide
PubChem CID139818235
Molecular FormulaC13H11F2N3S2
Molecular Weight311.38 g/mol
Exact Mass311.04
IUPAC NameN-(4,4-difluorobut-3-enyl)-5-phenylthiadiazole-4-carbothioamide
SMILESFC(F)=CCCNC(=S)c1nnsc1-c1ccccc1
InChIInChI=1S/C13H11F2N3S2/c14-10(15)7-4-8-16-13(19)11-12(20-18-17-11)9-5-2-1-3-6-9/h1-3,5-7H,4,8H2,(H,16,19)
InChIKeyYMYRKTGOUAELHP-UHFFFAOYSA-N
XLogP3.64
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorobut-3-enyl)-5-phenylthiadiazole-4-carbothioamide?
The IUPAC name of N-(4,4-difluorobut-3-enyl)-5-phenylthiadiazole-4-carbothioamide (CID 139818235) is N-(4,4-difluorobut-3-enyl)-5-phenylthiadiazole-4-carbothioamide.
What is the SMILES notation for N-(4,4-difluorobut-3-enyl)-5-phenylthiadiazole-4-carbothioamide?
The canonical SMILES for N-(4,4-difluorobut-3-enyl)-5-phenylthiadiazole-4-carbothioamide is FC(F)=CCCNC(=S)c1nnsc1-c1ccccc1.
What is the InChIKey of N-(4,4-difluorobut-3-enyl)-5-phenylthiadiazole-4-carbothioamide?
The InChIKey is YMYRKTGOUAELHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3S2/c14-10(15)7-4-8-16-13(19)11-12(20-18-17-11)9-5-2-1-3-6-9/h1-3,5-7H,4,8H2,(H,16,19).
What are the key properties of N-(4,4-difluorobut-3-enyl)-5-phenylthiadiazole-4-carbothioamide?
N-(4,4-difluorobut-3-enyl)-5-phenylthiadiazole-4-carbothioamide has a molecular weight of 311.38 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorobut-3-enyl)-5-phenylthiadiazole-4-carbothioamide is sourced from PubChem (CID 139818235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).