3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide

C13H8Cl2FNOS — CID 55256885

IUPAC3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccc(F)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C13H8Cl2FNOS/c14-9-6-8(2-3-11(9)16)18-12-4-1-7(13(17)19)5-10(12)15/h1-6H,(H2,17,19)
InChIKeyOZKPCGPPUDFKKY-UHFFFAOYSA-N
MW316.18 g/mol
LogP4.56
Rot. Bonds3

About 3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide

3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide (PubChem CID 55256885) has the molecular formula C13H8Cl2FNOS and a molecular weight of 316.18 g/mol. Its IUPAC name is 3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide
PubChem CID55256885
Molecular FormulaC13H8Cl2FNOS
Molecular Weight316.18 g/mol
Exact Mass314.97
IUPAC Name3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccc(F)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C13H8Cl2FNOS/c14-9-6-8(2-3-11(9)16)18-12-4-1-7(13(17)19)5-10(12)15/h1-6H,(H2,17,19)
InChIKeyOZKPCGPPUDFKKY-UHFFFAOYSA-N
XLogP4.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide
CID 63087309
3-chloro-4-naphthalen-2-yloxybenzenecarbothioamide
CID 63519460
4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 82717287
3-chloro-4-phenoxybenzenecarbothioamide
CID 63087310
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 63879167
4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
CID 43658043
2-chloro-4-(3-chloro-4-fluorophenoxy)-1-fluorobenzene
CID 69010329
(1R)-1-[3-chloro-4-(3-chloro-4-fluorophenoxy)phenyl]ethanol
CID 78952850
3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide
CID 43658009
3-chloro-4-(3,4-dichlorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 76984195
2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide
CID 62948650
4-(2,5-difluorophenoxy)benzenecarbothioamide
CID 63269381

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide (CID 55256885) is 3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide is NC(=S)c1ccc(Oc2ccc(F)c(Cl)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide?
The InChIKey is OZKPCGPPUDFKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2FNOS/c14-9-6-8(2-3-11(9)16)18-12-4-1-7(13(17)19)5-10(12)15/h1-6H,(H2,17,19).
What are the key properties of 3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide?
3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide has a molecular weight of 316.18 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide is sourced from PubChem (CID 55256885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).