O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate

C15H18F2N6OS — CID 11314642

IUPACO-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2cc(F)c(N3CCNCC3)c(F)c2)nn1
InChIInChI=1S/C15H18F2N6OS/c1-24-15(25)19-8-10-9-23(21-20-10)11-6-12(16)14(13(17)7-11)22-4-2-18-3-5-22/h6-7,9,18H,2-5,8H2,1H3,(H,19,25)
InChIKeyUSQJAUGEILAUBU-UHFFFAOYSA-N
MW368.41 g/mol
LogP0.98
Rot. Bonds4

About O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate

O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate (PubChem CID 11314642) has the molecular formula C15H18F2N6OS and a molecular weight of 368.41 g/mol. Its IUPAC name is O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
PubChem CID11314642
Molecular FormulaC15H18F2N6OS
Molecular Weight368.41 g/mol
Exact Mass368.12
IUPAC NameO-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2cc(F)c(N3CCNCC3)c(F)c2)nn1
InChIInChI=1S/C15H18F2N6OS/c1-24-15(25)19-8-10-9-23(21-20-10)11-6-12(16)14(13(17)7-11)22-4-2-18-3-5-22/h6-7,9,18H,2-5,8H2,1H3,(H,19,25)
InChIKeyUSQJAUGEILAUBU-UHFFFAOYSA-N
XLogP0.98
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
CID 11270246
O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
CID 143096375
O-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11484897
O-methyl N-[[1-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
CID 58758304
O-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 143096087
N-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide
CID 20810186
N-[[1-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide
CID 10215714
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-(3-cyanopyrrol-1-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 87912854
O-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
CID 11279926
N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide
CID 87868299

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate (CID 11314642) is O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate is COC(=S)NCc1cn(-c2cc(F)c(N3CCNCC3)c(F)c2)nn1.
What is the InChIKey of O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate?
The InChIKey is USQJAUGEILAUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N6OS/c1-24-15(25)19-8-10-9-23(21-20-10)11-6-12(16)14(13(17)7-11)22-4-2-18-3-5-22/h6-7,9,18H,2-5,8H2,1H3,(H,19,25).
What are the key properties of O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate?
O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate has a molecular weight of 368.41 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate is sourced from PubChem (CID 11314642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).