2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide

C12H10FN3OS — CID 55108152

IUPAC2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1OCc1ncccn1
InChIInChI=1S/C12H10FN3OS/c13-8-3-1-4-9(11(8)12(14)18)17-7-10-15-5-2-6-16-10/h1-6H,7H2,(H2,14,18)
InChIKeyKFAAQAOOYUJXCU-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.83
Rot. Bonds4

About 2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide

2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide (PubChem CID 55108152) has the molecular formula C12H10FN3OS and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
PubChem CID55108152
Molecular FormulaC12H10FN3OS
Molecular Weight263.30 g/mol
Exact Mass263.05
IUPAC Name2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1OCc1ncccn1
InChIInChI=1S/C12H10FN3OS/c13-8-3-1-4-9(11(8)12(14)18)17-7-10-15-5-2-6-16-10/h1-6H,7H2,(H2,14,18)
InChIKeyKFAAQAOOYUJXCU-UHFFFAOYSA-N
XLogP1.83
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
CID 113277340
2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide
CID 62936444
2-[(3-chloro-2-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide
CID 102855950
2-[(2-chloro-4-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide
CID 43609343
2-chloro-6-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 63937150
2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide
CID 106863550
2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide
CID 54937287
3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide
CID 43609488
2-fluoro-6-(2-methylpentoxy)benzenecarbothioamide
CID 62266227
2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide
CID 61490971
2-chloro-6-[(4-chloro-3-fluorophenyl)methoxy]benzenecarbothioamide
CID 107881174
2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177656

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide (CID 55108152) is 2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide is NC(=S)c1c(F)cccc1OCc1ncccn1.
What is the InChIKey of 2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide?
The InChIKey is KFAAQAOOYUJXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3OS/c13-8-3-1-4-9(11(8)12(14)18)17-7-10-15-5-2-6-16-10/h1-6H,7H2,(H2,14,18).
What are the key properties of 2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide?
2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide has a molecular weight of 263.30 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide is sourced from PubChem (CID 55108152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).