O-methyl N-[[4-[4-(dicyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate

C19H18FN7OS — CID 87868474

IUPACO-methyl N-[[4-[4-(dicyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate
SMILESCOC(=S)NC(c1ccc(N2CCC(=C(C#N)C#N)CC2)c(F)c1)c1cn[nH]n1
InChIInChI=1S/C19H18FN7OS/c1-28-19(29)24-18(16-11-23-26-25-16)13-2-3-17(15(20)8-13)27-6-4-12(5-7-27)14(9-21)10-22/h2-3,8,11,18H,4-7H2,1H3,(H,24,29)(H,23,25,26)
InChIKeyLAXSGHRDCGWLHL-UHFFFAOYSA-N
MW411.47 g/mol
LogP2.50
Rot. Bonds4

About O-methyl N-[[4-[4-(dicyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate

O-methyl N-[[4-[4-(dicyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate (PubChem CID 87868474) has the molecular formula C19H18FN7OS and a molecular weight of 411.47 g/mol. Its IUPAC name is O-methyl N-[[4-[4-(dicyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[4-[4-(dicyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate
PubChem CID87868474
Molecular FormulaC19H18FN7OS
Molecular Weight411.47 g/mol
Exact Mass411.13
IUPAC NameO-methyl N-[[4-[4-(dicyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate
SMILESCOC(=S)NC(c1ccc(N2CCC(=C(C#N)C#N)CC2)c(F)c1)c1cn[nH]n1
InChIInChI=1S/C19H18FN7OS/c1-28-19(29)24-18(16-11-23-26-25-16)13-2-3-17(15(20)8-13)27-6-4-12(5-7-27)14(9-21)10-22/h2-3,8,11,18H,4-7H2,1H3,(H,24,29)(H,23,25,26)
InChIKeyLAXSGHRDCGWLHL-UHFFFAOYSA-N
XLogP2.50
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[4-[4-(dicyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate?
The IUPAC name of O-methyl N-[[4-[4-(dicyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate (CID 87868474) is O-methyl N-[[4-[4-(dicyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[4-[4-(dicyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[4-[4-(dicyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate is COC(=S)NC(c1ccc(N2CCC(=C(C#N)C#N)CC2)c(F)c1)c1cn[nH]n1.
What is the InChIKey of O-methyl N-[[4-[4-(dicyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate?
The InChIKey is LAXSGHRDCGWLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7OS/c1-28-19(29)24-18(16-11-23-26-25-16)13-2-3-17(15(20)8-13)27-6-4-12(5-7-27)14(9-21)10-22/h2-3,8,11,18H,4-7H2,1H3,(H,24,29)(H,23,25,26).
What are the key properties of O-methyl N-[[4-[4-(dicyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate?
O-methyl N-[[4-[4-(dicyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate has a molecular weight of 411.47 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[4-[4-(dicyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate is sourced from PubChem (CID 87868474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).