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

C15H12FN7OS — CID 58758307

IUPACO-methyl N-[[1-[3-fluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
SMILES[C-]#[N+]c1cn(-c2ccc(-n3cc(CNC(=S)OC)nn3)cc2F)cn1
InChIInChI=1S/C15H12FN7OS/c1-17-14-8-22(9-19-14)13-4-3-11(5-12(13)16)23-7-10(20-21-23)6-18-15(25)24-2/h3-5,7-9H,6H2,2H3,(H,18,25)
InChIKeyMUWARUXKKFQYTQ-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.16
Rot. Bonds4

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

O-methyl N-[[1-[3-fluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate (PubChem CID 58758307) has the molecular formula C15H12FN7OS and a molecular weight of 357.37 g/mol. Its IUPAC name is O-methyl N-[[1-[3-fluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[1-[3-fluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
PubChem CID58758307
Molecular FormulaC15H12FN7OS
Molecular Weight357.37 g/mol
Exact Mass357.08
IUPAC NameO-methyl N-[[1-[3-fluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
SMILES[C-]#[N+]c1cn(-c2ccc(-n3cc(CNC(=S)OC)nn3)cc2F)cn1
InChIInChI=1S/C15H12FN7OS/c1-17-14-8-22(9-19-14)13-4-3-11(5-12(13)16)23-7-10(20-21-23)6-18-15(25)24-2/h3-5,7-9H,6H2,2H3,(H,18,25)
InChIKeyMUWARUXKKFQYTQ-UHFFFAOYSA-N
XLogP2.16
TPSA74.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.16
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-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
CID 58758304
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
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
O-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11484897
O-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 11360524
N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide
CID 20810185
O-methyl N-[[1-(4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11483810
[3-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]phenyl]-5-oxoimidazolidin-1-yl]methyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 11443342
O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11314642
O-methyl N-[[1-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 143096401

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[1-[3-fluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[1-[3-fluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate (CID 58758307) is O-methyl N-[[1-[3-fluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[1-[3-fluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[1-[3-fluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate is [C-]#[N+]c1cn(-c2ccc(-n3cc(CNC(=S)OC)nn3)cc2F)cn1.
What is the InChIKey of O-methyl N-[[1-[3-fluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate?
The InChIKey is MUWARUXKKFQYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN7OS/c1-17-14-8-22(9-19-14)13-4-3-11(5-12(13)16)23-7-10(20-21-23)6-18-15(25)24-2/h3-5,7-9H,6H2,2H3,(H,18,25).
What are the key properties of O-methyl N-[[1-[3-fluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate?
O-methyl N-[[1-[3-fluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate has a molecular weight of 357.37 g/mol, XLogP of 2.16, 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-fluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate is sourced from PubChem (CID 58758307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).