O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate

C18H20F2N6OS — CID 143096375

IUPACO-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
SMILESC#CCN1CCN(c2c(F)cc(-n3cc(CNC(=S)OC)nn3)cc2F)CC1
InChIInChI=1S/C18H20F2N6OS/c1-3-4-24-5-7-25(8-6-24)17-15(19)9-14(10-16(17)20)26-12-13(22-23-26)11-21-18(28)27-2/h1,9-10,12H,4-8,11H2,2H3,(H,21,28)
InChIKeyQUHHWFQXBHDHNF-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.32
Rot. Bonds5

About O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate

O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate (PubChem CID 143096375) has the molecular formula C18H20F2N6OS and a molecular weight of 406.46 g/mol. Its IUPAC name is O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
PubChem CID143096375
Molecular FormulaC18H20F2N6OS
Molecular Weight406.46 g/mol
Exact Mass406.14
IUPAC NameO-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
SMILESC#CCN1CCN(c2c(F)cc(-n3cc(CNC(=S)OC)nn3)cc2F)CC1
InChIInChI=1S/C18H20F2N6OS/c1-3-4-24-5-7-25(8-6-24)17-15(19)9-14(10-16(17)20)26-12-13(22-23-26)11-21-18(28)27-2/h1,9-10,12H,4-8,11H2,2H3,(H,21,28)
InChIKeyQUHHWFQXBHDHNF-UHFFFAOYSA-N
XLogP1.32
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.32
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11314642
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-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
O-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 11396422
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-[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
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-[2-[[2-[[(2R)-2,3-dihydroxypropyl]amino]acetyl]amino]ethylamino]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 143096377

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate (CID 143096375) is O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate is C#CCN1CCN(c2c(F)cc(-n3cc(CNC(=S)OC)nn3)cc2F)CC1.
What is the InChIKey of O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate?
The InChIKey is QUHHWFQXBHDHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6OS/c1-3-4-24-5-7-25(8-6-24)17-15(19)9-14(10-16(17)20)26-12-13(22-23-26)11-21-18(28)27-2/h1,9-10,12H,4-8,11H2,2H3,(H,21,28).
What are the key properties of O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate?
O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate has a molecular weight of 406.46 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 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-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate is sourced from PubChem (CID 143096375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).