3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide

C14H11ClFNOS — CID 61389088

IUPAC3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C14H11ClFNOS/c15-11-7-9(14(17)19)5-6-13(11)18-8-10-3-1-2-4-12(10)16/h1-7H,8H2,(H2,17,19)
InChIKeyPYQRHVPWRPLUNK-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.69
Rot. Bonds4

About 3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide

3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide (PubChem CID 61389088) has the molecular formula C14H11ClFNOS and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
PubChem CID61389088
Molecular FormulaC14H11ClFNOS
Molecular Weight295.77 g/mol
Exact Mass295.02
IUPAC Name3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C14H11ClFNOS/c15-11-7-9(14(17)19)5-6-13(11)18-8-10-3-1-2-4-12(10)16/h1-7H,8H2,(H2,17,19)
InChIKeyPYQRHVPWRPLUNK-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-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 43658000
4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 60969992
3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 102616119
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide
CID 20989280
4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide
CID 28552040
4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665851
2-chloro-6-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 63937150
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988219
3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide
CID 102666566
3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
CID 107712516
4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 29032942
1-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]ethanamine
CID 63937758

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide (CID 61389088) is 3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide is NC(=S)c1ccc(OCc2ccccc2F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide?
The InChIKey is PYQRHVPWRPLUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNOS/c15-11-7-9(14(17)19)5-6-13(11)18-8-10-3-1-2-4-12(10)16/h1-7H,8H2,(H2,17,19).
What are the key properties of 3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide?
3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide 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 3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 61389088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).