2-[(5-chlorothiophen-2-yl)methoxy]-6-fluorobenzenecarbothioamide

C12H9ClFNOS2 — CID 43609355

IUPAC2-[(5-chlorothiophen-2-yl)methoxy]-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1OCc1ccc(Cl)s1
InChIInChI=1S/C12H9ClFNOS2/c13-10-5-4-7(18-10)6-16-9-3-1-2-8(14)11(9)12(15)17/h1-5H,6H2,(H2,15,17)
InChIKeyKZHIYCHJWCWFBA-UHFFFAOYSA-N
MW301.80 g/mol
LogP3.75
Rot. Bonds4

About 2-[(5-chlorothiophen-2-yl)methoxy]-6-fluorobenzenecarbothioamide

2-[(5-chlorothiophen-2-yl)methoxy]-6-fluorobenzenecarbothioamide (PubChem CID 43609355) has the molecular formula C12H9ClFNOS2 and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methoxy]-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methoxy]-6-fluorobenzenecarbothioamide
PubChem CID43609355
Molecular FormulaC12H9ClFNOS2
Molecular Weight301.80 g/mol
Exact Mass300.98
IUPAC Name2-[(5-chlorothiophen-2-yl)methoxy]-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1OCc1ccc(Cl)s1
InChIInChI=1S/C12H9ClFNOS2/c13-10-5-4-7(18-10)6-16-9-3-1-2-8(14)11(9)12(15)17/h1-5H,6H2,(H2,15,17)
InChIKeyKZHIYCHJWCWFBA-UHFFFAOYSA-N
XLogP3.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(5-chlorothiophen-2-yl)methoxy]-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methoxy]-6-fluorobenzenecarbothioamide (CID 43609355) is 2-[(5-chlorothiophen-2-yl)methoxy]-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methoxy]-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methoxy]-6-fluorobenzenecarbothioamide is NC(=S)c1c(F)cccc1OCc1ccc(Cl)s1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methoxy]-6-fluorobenzenecarbothioamide?
The InChIKey is KZHIYCHJWCWFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNOS2/c13-10-5-4-7(18-10)6-16-9-3-1-2-8(14)11(9)12(15)17/h1-5H,6H2,(H2,15,17).
What are the key properties of 2-[(5-chlorothiophen-2-yl)methoxy]-6-fluorobenzenecarbothioamide?
2-[(5-chlorothiophen-2-yl)methoxy]-6-fluorobenzenecarbothioamide has a molecular weight of 301.80 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methoxy]-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 43609355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).