N-(2,3,5,6-tetrafluorophenyl)carbamothioyl chloride

C7H2ClF4NS — CID 135378873

IUPACN-(2,3,5,6-tetrafluorophenyl)carbamothioyl chloride
SMILESFc1cc(F)c(F)c(NC(=S)Cl)c1F
InChIInChI=1S/C7H2ClF4NS/c8-7(14)13-6-4(11)2(9)1-3(10)5(6)12/h1H,(H,13,14)
InChIKeyXAJOURPWOYLXSI-UHFFFAOYSA-N
MW243.61 g/mol
LogP3.18
Rot. Bonds1

About N-(2,3,5,6-tetrafluorophenyl)carbamothioyl chloride

N-(2,3,5,6-tetrafluorophenyl)carbamothioyl chloride (PubChem CID 135378873) has the molecular formula C7H2ClF4NS and a molecular weight of 243.61 g/mol. Its IUPAC name is N-(2,3,5,6-tetrafluorophenyl)carbamothioyl chloride.

Molecular Properties

Compound NameN-(2,3,5,6-tetrafluorophenyl)carbamothioyl chloride
PubChem CID135378873
Molecular FormulaC7H2ClF4NS
Molecular Weight243.61 g/mol
Exact Mass242.95
IUPAC NameN-(2,3,5,6-tetrafluorophenyl)carbamothioyl chloride
SMILESFc1cc(F)c(F)c(NC(=S)Cl)c1F
InChIInChI=1S/C7H2ClF4NS/c8-7(14)13-6-4(11)2(9)1-3(10)5(6)12/h1H,(H,13,14)
InChIKeyXAJOURPWOYLXSI-UHFFFAOYSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.61
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,5,6-tetrafluorophenyl)carbamothioyl chloride?
The IUPAC name of N-(2,3,5,6-tetrafluorophenyl)carbamothioyl chloride (CID 135378873) is N-(2,3,5,6-tetrafluorophenyl)carbamothioyl chloride.
What is the SMILES notation for N-(2,3,5,6-tetrafluorophenyl)carbamothioyl chloride?
The canonical SMILES for N-(2,3,5,6-tetrafluorophenyl)carbamothioyl chloride is Fc1cc(F)c(F)c(NC(=S)Cl)c1F.
What is the InChIKey of N-(2,3,5,6-tetrafluorophenyl)carbamothioyl chloride?
The InChIKey is XAJOURPWOYLXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClF4NS/c8-7(14)13-6-4(11)2(9)1-3(10)5(6)12/h1H,(H,13,14).
What are the key properties of N-(2,3,5,6-tetrafluorophenyl)carbamothioyl chloride?
N-(2,3,5,6-tetrafluorophenyl)carbamothioyl chloride has a molecular weight of 243.61 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,5,6-tetrafluorophenyl)carbamothioyl chloride is sourced from PubChem (CID 135378873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).