O-methyl N-[[1-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate

C15H11F2N7OS — CID 58758304

IUPACO-methyl N-[[1-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
SMILES[C-]#[N+]c1cn(-c2c(F)cc(-n3cc(CNC(=S)OC)nn3)cc2F)cn1
InChIInChI=1S/C15H11F2N7OS/c1-18-13-7-23(8-20-13)14-11(16)3-10(4-12(14)17)24-6-9(21-22-24)5-19-15(26)25-2/h3-4,6-8H,5H2,2H3,(H,19,26)
InChIKeyDYCYQQIEVBWDMA-UHFFFAOYSA-N
MW375.36 g/mol
LogP2.30
Rot. Bonds4

About O-methyl N-[[1-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate

O-methyl N-[[1-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate (PubChem CID 58758304) has the molecular formula C15H11F2N7OS and a molecular weight of 375.36 g/mol. Its IUPAC name is O-methyl N-[[1-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[1-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
PubChem CID58758304
Molecular FormulaC15H11F2N7OS
Molecular Weight375.36 g/mol
Exact Mass375.07
IUPAC NameO-methyl N-[[1-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
SMILES[C-]#[N+]c1cn(-c2c(F)cc(-n3cc(CNC(=S)OC)nn3)cc2F)cn1
InChIInChI=1S/C15H11F2N7OS/c1-18-13-7-23(8-20-13)14-11(16)3-10(4-12(14)17)24-6-9(21-22-24)5-19-15(26)25-2/h3-4,6-8H,5H2,2H3,(H,19,26)
InChIKeyDYCYQQIEVBWDMA-UHFFFAOYSA-N
XLogP2.30
TPSA74.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11484897
O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11314642
O-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
CID 11279926
O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
CID 11270246
O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
CID 143096375
O-methyl N-[[1-(4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11483810
O-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 11360524
O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 87912854
O-methyl N-[[1-[4-(1-amino-1λ4-thia-4-azacyclohex-6-en-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 91255717
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-[4-[2-[[2-[[(2R)-2,3-dihydroxypropyl]amino]acetyl]amino]ethylamino]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 143096377

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[1-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[1-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate (CID 58758304) is O-methyl N-[[1-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[1-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[1-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate is [C-]#[N+]c1cn(-c2c(F)cc(-n3cc(CNC(=S)OC)nn3)cc2F)cn1.
What is the InChIKey of O-methyl N-[[1-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate?
The InChIKey is DYCYQQIEVBWDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N7OS/c1-18-13-7-23(8-20-13)14-11(16)3-10(4-12(14)17)24-6-9(21-22-24)5-19-15(26)25-2/h3-4,6-8H,5H2,2H3,(H,19,26).
What are the key properties of O-methyl N-[[1-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate?
O-methyl N-[[1-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate has a molecular weight of 375.36 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[1-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate is sourced from PubChem (CID 58758304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).