4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide

C14H11ClFNOS — CID 43658000

IUPAC4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2ccccc2Cl)c(F)c1
InChIInChI=1S/C14H11ClFNOS/c15-11-4-2-1-3-10(11)8-18-13-6-5-9(14(17)19)7-12(13)16/h1-7H,8H2,(H2,17,19)
InChIKeyIPPBPTZXPOYJCJ-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.69
Rot. Bonds4

About 4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide

4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide (PubChem CID 43658000) has the molecular formula C14H11ClFNOS and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
PubChem CID43658000
Molecular FormulaC14H11ClFNOS
Molecular Weight295.77 g/mol
Exact Mass295.02
IUPAC Name4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2ccccc2Cl)c(F)c1
InChIInChI=1S/C14H11ClFNOS/c15-11-4-2-1-3-10(11)8-18-13-6-5-9(14(17)19)7-12(13)16/h1-7H,8H2,(H2,17,19)
InChIKeyIPPBPTZXPOYJCJ-UHFFFAOYSA-N
XLogP3.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.69
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

4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665851
3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 61389088
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988219
4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 60969992
4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
CID 43658043
3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 102616119
4-chloro-2-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 63094363
3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide
CID 102666566
4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide
CID 28552040
4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 29032942
3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
CID 107712516
4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide
CID 102616116

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide (CID 43658000) is 4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(OCc2ccccc2Cl)c(F)c1.
What is the InChIKey of 4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide?
The InChIKey is IPPBPTZXPOYJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNOS/c15-11-4-2-1-3-10(11)8-18-13-6-5-9(14(17)19)7-12(13)16/h1-7H,8H2,(H2,17,19).
What are the key properties of 4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide?
4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide has a molecular weight of 295.77 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 43658000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).