N-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide

C15H17F2N5O2S2 — CID 20810186

IUPACN-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide
SMILESCC(=S)NCc1cn(-c2cc(F)c(N3CCS(=O)(=O)CC3)c(F)c2)nn1
InChIInChI=1S/C15H17F2N5O2S2/c1-10(25)18-8-11-9-22(20-19-11)12-6-13(16)15(14(17)7-12)21-2-4-26(23,24)5-3-21/h6-7,9H,2-5,8H2,1H3,(H,18,25)
InChIKeyRBCLZJDAMVKXMP-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.22
Rot. Bonds4

About N-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide

N-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide (PubChem CID 20810186) has the molecular formula C15H17F2N5O2S2 and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide
PubChem CID20810186
Molecular FormulaC15H17F2N5O2S2
Molecular Weight401.46 g/mol
Exact Mass401.08
IUPAC NameN-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide
SMILESCC(=S)NCc1cn(-c2cc(F)c(N3CCS(=O)(=O)CC3)c(F)c2)nn1
InChIInChI=1S/C15H17F2N5O2S2/c1-10(25)18-8-11-9-22(20-19-11)12-6-13(16)15(14(17)7-12)21-2-4-26(23,24)5-3-21/h6-7,9H,2-5,8H2,1H3,(H,18,25)
InChIKeyRBCLZJDAMVKXMP-UHFFFAOYSA-N
XLogP1.22
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[4-[4-(azidomethyl)triazol-1-yl]-2,6-difluorophenyl]-1,4-thiazinane 1,1-dioxide
CID 10150341
N-[[1-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide
CID 10215714
O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11314642
N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide
CID 20810185
O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
CID 11270246
N-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide
CID 143096388
O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
CID 143096375
N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide
CID 87868299
O-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11484897
O-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 143096087
N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide
CID 143096037
[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methanol
CID 10236452

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide?
The IUPAC name of N-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide (CID 20810186) is N-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide.
What is the SMILES notation for N-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide?
The canonical SMILES for N-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide is CC(=S)NCc1cn(-c2cc(F)c(N3CCS(=O)(=O)CC3)c(F)c2)nn1.
What is the InChIKey of N-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide?
The InChIKey is RBCLZJDAMVKXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O2S2/c1-10(25)18-8-11-9-22(20-19-11)12-6-13(16)15(14(17)7-12)21-2-4-26(23,24)5-3-21/h6-7,9H,2-5,8H2,1H3,(H,18,25).
What are the key properties of N-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide?
N-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide has a molecular weight of 401.46 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide is sourced from PubChem (CID 20810186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).