O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate

C16H12F2N6OS — CID 11451612

IUPACO-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2cc(F)c(-n3ccc(C#N)c3)c(F)c2)nn1
InChIInChI=1S/C16H12F2N6OS/c1-25-16(26)20-7-11-9-24(22-21-11)12-4-13(17)15(14(18)5-12)23-3-2-10(6-19)8-23/h2-5,8-9H,7H2,1H3,(H,20,26)
InChIKeyWENYQXSNRGBXHS-UHFFFAOYSA-N
MW374.38 g/mol
LogP2.23
Rot. Bonds4

About O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate

O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate (PubChem CID 11451612) has the molecular formula C16H12F2N6OS and a molecular weight of 374.38 g/mol. Its IUPAC name is O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate
PubChem CID11451612
Molecular FormulaC16H12F2N6OS
Molecular Weight374.38 g/mol
Exact Mass374.08
IUPAC NameO-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2cc(F)c(-n3ccc(C#N)c3)c(F)c2)nn1
InChIInChI=1S/C16H12F2N6OS/c1-25-16(26)20-7-11-9-24(22-21-11)12-4-13(17)15(14(18)5-12)23-3-2-10(6-19)8-23/h2-5,8-9H,7H2,1H3,(H,20,26)
InChIKeyWENYQXSNRGBXHS-UHFFFAOYSA-N
XLogP2.23
TPSA80.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 52.23
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)-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate (CID 11451612) is O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate is COC(=S)NCc1cn(-c2cc(F)c(-n3ccc(C#N)c3)c(F)c2)nn1.
What is the InChIKey of O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate?
The InChIKey is WENYQXSNRGBXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N6OS/c1-25-16(26)20-7-11-9-24(22-21-11)12-4-13(17)15(14(18)5-12)23-3-2-10(6-19)8-23/h2-5,8-9H,7H2,1H3,(H,20,26).
What are the key properties of O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate?
O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate has a molecular weight of 374.38 g/mol, XLogP of 2.23, 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)-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate is sourced from PubChem (CID 11451612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).