5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide

C12H15FN2OS — CID 63292624

IUPAC5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1CN1CCOCC1
InChIInChI=1S/C12H15FN2OS/c13-10-2-1-9(11(7-10)12(14)17)8-15-3-5-16-6-4-15/h1-2,7H,3-6,8H2,(H2,14,17)
InChIKeyJXYLJMTYEDCTGK-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.29
Rot. Bonds3

About 5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide

5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide (PubChem CID 63292624) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide
PubChem CID63292624
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC Name5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1CN1CCOCC1
InChIInChI=1S/C12H15FN2OS/c13-10-2-1-9(11(7-10)12(14)17)8-15-3-5-16-6-4-15/h1-2,7H,3-6,8H2,(H2,14,17)
InChIKeyJXYLJMTYEDCTGK-UHFFFAOYSA-N
XLogP1.29
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide
CID 81203589
2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63293104
5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 63674197
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide
CID 63293024
2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide
CID 81465493
4-[(5-fluoro-2-iodophenyl)methyl]morpholine
CID 154827579
5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide
CID 63293157
5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide
CID 63293154
(E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 109375365
5-amino-2-(morpholin-4-ylmethyl)phenol
CID 19799808
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide
CID 63293058
2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63292628

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide (CID 63292624) is 5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide is NC(=S)c1cc(F)ccc1CN1CCOCC1.
What is the InChIKey of 5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide?
The InChIKey is JXYLJMTYEDCTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c13-10-2-1-9(11(7-10)12(14)17)8-15-3-5-16-6-4-15/h1-2,7H,3-6,8H2,(H2,14,17).
What are the key properties of 5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide?
5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide has a molecular weight of 254.33 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide is sourced from PubChem (CID 63292624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).