2-chloro-6-fluorobenzenecarbothioamide

C7H5ClFNS — CID 7745242

IUPAC2-chloro-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1Cl
InChIInChI=1S/C7H5ClFNS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
InChIKeyNASRTWJCHNSTFD-UHFFFAOYSA-N
MW189.64 g/mol
LogP2.11
Rot. Bonds1

About 2-chloro-6-fluorobenzenecarbothioamide

2-chloro-6-fluorobenzenecarbothioamide (PubChem CID 7745242) has the molecular formula C7H5ClFNS and a molecular weight of 189.64 g/mol. Its IUPAC name is 2-chloro-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-fluorobenzenecarbothioamide
PubChem CID7745242
Molecular FormulaC7H5ClFNS
Molecular Weight189.64 g/mol
Exact Mass188.98
IUPAC Name2-chloro-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1Cl
InChIInChI=1S/C7H5ClFNS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
InChIKeyNASRTWJCHNSTFD-UHFFFAOYSA-N
XLogP2.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-chloro-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-chloro-6-fluorobenzenecarbothioamide (CID 7745242) is 2-chloro-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-chloro-6-fluorobenzenecarbothioamide is NC(=S)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluorobenzenecarbothioamide?
The InChIKey is NASRTWJCHNSTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClFNS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11).
What are the key properties of 2-chloro-6-fluorobenzenecarbothioamide?
2-chloro-6-fluorobenzenecarbothioamide has a molecular weight of 189.64 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 7745242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).