N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide

C15H18FN5S2 — CID 20810185

IUPACN-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide
SMILESCC(=S)NCc1cn(-c2ccc(N3CCSCC3)c(F)c2)nn1
InChIInChI=1S/C15H18FN5S2/c1-11(22)17-9-12-10-21(19-18-12)13-2-3-15(14(16)8-13)20-4-6-23-7-5-20/h2-3,8,10H,4-7,9H2,1H3,(H,17,22)
InChIKeyHWTABYFYYNWTQC-UHFFFAOYSA-N
MW351.48 g/mol
LogP2.40
Rot. Bonds4

About N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide

N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide (PubChem CID 20810185) has the molecular formula C15H18FN5S2 and a molecular weight of 351.48 g/mol. Its IUPAC name is N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide
PubChem CID20810185
Molecular FormulaC15H18FN5S2
Molecular Weight351.48 g/mol
Exact Mass351.10
IUPAC NameN-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide
SMILESCC(=S)NCc1cn(-c2ccc(N3CCSCC3)c(F)c2)nn1
InChIInChI=1S/C15H18FN5S2/c1-11(22)17-9-12-10-21(19-18-12)13-2-3-15(14(16)8-13)20-4-6-23-7-5-20/h2-3,8,10H,4-7,9H2,1H3,(H,17,22)
InChIKeyHWTABYFYYNWTQC-UHFFFAOYSA-N
XLogP2.40
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-methyl N-[[1-[4-(1-amino-1λ4-thia-4-azacyclohex-6-en-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 91255717
O-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 11396422
N-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide
CID 20810186
O-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
CID 11279926
O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 87912854
4-[2-fluoro-4-(triazol-1-yl)phenyl]thiomorpholine;propane
CID 91063132
O-methyl N-[[1-[3-fluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
CID 58758307
O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11314642
[3-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]phenyl]-5-oxoimidazolidin-1-yl]methyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 11443342
N-[[1-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide
CID 143096410
N-[[1-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide
CID 10215714
[1-(3-fluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate
CID 10286893

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide?
The IUPAC name of N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide (CID 20810185) is N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide.
What is the SMILES notation for N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide?
The canonical SMILES for N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide is CC(=S)NCc1cn(-c2ccc(N3CCSCC3)c(F)c2)nn1.
What is the InChIKey of N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide?
The InChIKey is HWTABYFYYNWTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5S2/c1-11(22)17-9-12-10-21(19-18-12)13-2-3-15(14(16)8-13)20-4-6-23-7-5-20/h2-3,8,10H,4-7,9H2,1H3,(H,17,22).
What are the key properties of N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide?
N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide has a molecular weight of 351.48 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide is sourced from PubChem (CID 20810185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).