O-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate

C16H17FN4OS2 — CID 11360524

IUPACO-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2ccc(C3=CCSCC3)c(F)c2)nn1
InChIInChI=1S/C16H17FN4OS2/c1-22-16(23)18-9-12-10-21(20-19-12)13-2-3-14(15(17)8-13)11-4-6-24-7-5-11/h2-4,8,10H,5-7,9H2,1H3,(H,18,23)
InChIKeyQXPXKAXBZXXJRQ-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.95
Rot. Bonds4

About O-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate

O-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate (PubChem CID 11360524) has the molecular formula C16H17FN4OS2 and a molecular weight of 364.47 g/mol. Its IUPAC name is O-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
PubChem CID11360524
Molecular FormulaC16H17FN4OS2
Molecular Weight364.47 g/mol
Exact Mass364.08
IUPAC NameO-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2ccc(C3=CCSCC3)c(F)c2)nn1
InChIInChI=1S/C16H17FN4OS2/c1-22-16(23)18-9-12-10-21(20-19-12)13-2-3-14(15(17)8-13)11-4-6-24-7-5-11/h2-4,8,10H,5-7,9H2,1H3,(H,18,23)
InChIKeyQXPXKAXBZXXJRQ-UHFFFAOYSA-N
XLogP2.95
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]-N-formylcyclohepta-1,6-dien-4-yne-1-carboxamide
CID 142971907
O-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
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Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate (CID 11360524) is O-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate is COC(=S)NCc1cn(-c2ccc(C3=CCSCC3)c(F)c2)nn1.
What is the InChIKey of O-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate?
The InChIKey is QXPXKAXBZXXJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4OS2/c1-22-16(23)18-9-12-10-21(20-19-12)13-2-3-14(15(17)8-13)11-4-6-24-7-5-11/h2-4,8,10H,5-7,9H2,1H3,(H,18,23).
What are the key properties of O-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate?
O-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate has a molecular weight of 364.47 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate is sourced from PubChem (CID 11360524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).