O-methyl N-[[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]carbamothioate

C16H21FN6O3S2 — CID 91153496

IUPACO-methyl N-[[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]carbamothioate
SMILESCOC(=S)NC(c1ccc(N2CCN(S(C)(=O)=O)CC2)c(F)c1)c1cn[nH]n1
InChIInChI=1S/C16H21FN6O3S2/c1-26-16(27)19-15(13-10-18-21-20-13)11-3-4-14(12(17)9-11)22-5-7-23(8-6-22)28(2,24)25/h3-4,9-10,15H,5-8H2,1-2H3,(H,19,27)(H,18,20,21)
InChIKeyQUWYQNSOGISQOA-UHFFFAOYSA-N
MW428.52 g/mol
LogP0.64
Rot. Bonds5

About O-methyl N-[[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]carbamothioate

O-methyl N-[[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]carbamothioate (PubChem CID 91153496) has the molecular formula C16H21FN6O3S2 and a molecular weight of 428.52 g/mol. Its IUPAC name is O-methyl N-[[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]carbamothioate
PubChem CID91153496
Molecular FormulaC16H21FN6O3S2
Molecular Weight428.52 g/mol
Exact Mass428.11
IUPAC NameO-methyl N-[[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]carbamothioate
SMILESCOC(=S)NC(c1ccc(N2CCN(S(C)(=O)=O)CC2)c(F)c1)c1cn[nH]n1
InChIInChI=1S/C16H21FN6O3S2/c1-26-16(27)19-15(13-10-18-21-20-13)11-3-4-14(12(17)9-11)22-5-7-23(8-6-22)28(2,24)25/h3-4,9-10,15H,5-8H2,1-2H3,(H,19,27)(H,18,20,21)
InChIKeyQUWYQNSOGISQOA-UHFFFAOYSA-N
XLogP0.64
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 50.64
H-Bond Donors ≤ 52
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-[[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]carbamothioate?
The IUPAC name of O-methyl N-[[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]carbamothioate (CID 91153496) is O-methyl N-[[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]carbamothioate is COC(=S)NC(c1ccc(N2CCN(S(C)(=O)=O)CC2)c(F)c1)c1cn[nH]n1.
What is the InChIKey of O-methyl N-[[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]carbamothioate?
The InChIKey is QUWYQNSOGISQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6O3S2/c1-26-16(27)19-15(13-10-18-21-20-13)11-3-4-14(12(17)9-11)22-5-7-23(8-6-22)28(2,24)25/h3-4,9-10,15H,5-8H2,1-2H3,(H,19,27)(H,18,20,21).
What are the key properties of O-methyl N-[[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]carbamothioate?
O-methyl N-[[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]carbamothioate has a molecular weight of 428.52 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]carbamothioate is sourced from PubChem (CID 91153496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).