O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate

C16H13FN6OS — CID 87912854

IUPACO-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2ccc(-n3ccc(C#N)c3)c(F)c2)nn1
InChIInChI=1S/C16H13FN6OS/c1-24-16(25)19-8-12-10-23(21-20-12)13-2-3-15(14(17)6-13)22-5-4-11(7-18)9-22/h2-6,9-10H,8H2,1H3,(H,19,25)
InChIKeyVRGOAEXDPYKRMX-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.09
Rot. Bonds4

About O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate

O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate (PubChem CID 87912854) has the molecular formula C16H13FN6OS and a molecular weight of 356.39 g/mol. Its IUPAC name is O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
PubChem CID87912854
Molecular FormulaC16H13FN6OS
Molecular Weight356.39 g/mol
Exact Mass356.09
IUPAC NameO-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2ccc(-n3ccc(C#N)c3)c(F)c2)nn1
InChIInChI=1S/C16H13FN6OS/c1-24-16(25)19-8-12-10-23(21-20-12)13-2-3-15(14(17)6-13)22-5-4-11(7-18)9-22/h2-6,9-10H,8H2,1H3,(H,19,25)
InChIKeyVRGOAEXDPYKRMX-UHFFFAOYSA-N
XLogP2.09
TPSA80.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-fluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
CID 58758307
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-(4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11483810
O-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11484897
N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide
CID 20810185
O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11314642
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-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
CID 58758304
[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-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
CID 143096375

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate (CID 87912854) is O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate is COC(=S)NCc1cn(-c2ccc(-n3ccc(C#N)c3)c(F)c2)nn1.
What is the InChIKey of O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate?
The InChIKey is VRGOAEXDPYKRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6OS/c1-24-16(25)19-8-12-10-23(21-20-12)13-2-3-15(14(17)6-13)22-5-4-11(7-18)9-22/h2-6,9-10H,8H2,1H3,(H,19,25).
What are the key properties of O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate?
O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate has a molecular weight of 356.39 g/mol, XLogP of 2.09, 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-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate is sourced from PubChem (CID 87912854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).