2-[(3-chloro-2-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide

C14H10ClF2NOS — CID 102855950

IUPAC2-[(3-chloro-2-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1OCc1cccc(Cl)c1F
InChIInChI=1S/C14H10ClF2NOS/c15-9-4-1-3-8(13(9)17)7-19-11-6-2-5-10(16)12(11)14(18)20/h1-6H,7H2,(H2,18,20)
InChIKeyDGSWGNHGYYAAJO-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.83
Rot. Bonds4

About 2-[(3-chloro-2-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide

2-[(3-chloro-2-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide (PubChem CID 102855950) has the molecular formula C14H10ClF2NOS and a molecular weight of 313.76 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide
PubChem CID102855950
Molecular FormulaC14H10ClF2NOS
Molecular Weight313.76 g/mol
Exact Mass313.01
IUPAC Name2-[(3-chloro-2-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1OCc1cccc(Cl)c1F
InChIInChI=1S/C14H10ClF2NOS/c15-9-4-1-3-8(13(9)17)7-19-11-6-2-5-10(16)12(11)14(18)20/h1-6H,7H2,(H2,18,20)
InChIKeyDGSWGNHGYYAAJO-UHFFFAOYSA-N
XLogP3.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.83
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

2-chloro-6-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 63937150
2-[(2-chloro-4-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide
CID 43609343
2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide
CID 106863550
2-chloro-6-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 62496881
2-chloro-6-[(3-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 102856041
2-chloro-6-[(4-chloro-3-fluorophenyl)methoxy]benzenecarbothioamide
CID 107881174
2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
CID 55108152
5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide
CID 102855956
2-[(2-bromophenyl)methoxy]-6-chlorobenzenecarbothioamide
CID 114322938
2-chloro-6-[(2-chloro-3-fluorophenyl)methoxy]benzoic acid
CID 115982957
4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665851
2-[(2-chloro-3-fluorophenyl)methoxy]-6-fluorobenzoic acid
CID 104651365

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide (CID 102855950) is 2-[(3-chloro-2-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide is NC(=S)c1c(F)cccc1OCc1cccc(Cl)c1F.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide?
The InChIKey is DGSWGNHGYYAAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NOS/c15-9-4-1-3-8(13(9)17)7-19-11-6-2-5-10(16)12(11)14(18)20/h1-6H,7H2,(H2,18,20).
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide?
2-[(3-chloro-2-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide has a molecular weight of 313.76 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 102855950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).