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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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).