O-[[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-4-methylsulfonylphenyl]methyl] N-aminocarbamothioate

C17H19FN4O3S4 — CID 87558984

IUPACO-[[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-4-methylsulfonylphenyl]methyl] N-aminocarbamothioate
SMILES[H]/N=C(\N)SCc1cc(F)ccc1Sc1cc(S(C)(=O)=O)ccc1COC(=S)NN
InChIInChI=1S/C17H19FN4O3S4/c1-29(23,24)13-4-2-10(8-25-17(26)22-21)15(7-13)28-14-5-3-12(18)6-11(14)9-27-16(19)20/h2-7H,8-9,21H2,1H3,(H3,19,20)(H,22,26)
InChIKeyDIDLDBVAGOQXAI-UHFFFAOYSA-N
MW474.63 g/mol
LogP2.77
Rot. Bonds7

About O-[[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-4-methylsulfonylphenyl]methyl] N-aminocarbamothioate

O-[[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-4-methylsulfonylphenyl]methyl] N-aminocarbamothioate (PubChem CID 87558984) has the molecular formula C17H19FN4O3S4 and a molecular weight of 474.63 g/mol. Its IUPAC name is O-[[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-4-methylsulfonylphenyl]methyl] N-aminocarbamothioate.

Molecular Properties

Compound NameO-[[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-4-methylsulfonylphenyl]methyl] N-aminocarbamothioate
PubChem CID87558984
Molecular FormulaC17H19FN4O3S4
Molecular Weight474.63 g/mol
Exact Mass474.03
IUPAC NameO-[[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-4-methylsulfonylphenyl]methyl] N-aminocarbamothioate
SMILES[H]/N=C(\N)SCc1cc(F)ccc1Sc1cc(S(C)(=O)=O)ccc1COC(=S)NN
InChIInChI=1S/C17H19FN4O3S4/c1-29(23,24)13-4-2-10(8-25-17(26)22-21)15(7-13)28-14-5-3-12(18)6-11(14)9-27-16(19)20/h2-7H,8-9,21H2,1H3,(H3,19,20)(H,22,26)
InChIKeyDIDLDBVAGOQXAI-UHFFFAOYSA-N
XLogP2.77
TPSA131.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-4-methylsulfonylphenyl]methyl] N-aminocarbamothioate?
The IUPAC name of O-[[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-4-methylsulfonylphenyl]methyl] N-aminocarbamothioate (CID 87558984) is O-[[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-4-methylsulfonylphenyl]methyl] N-aminocarbamothioate.
What is the SMILES notation for O-[[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-4-methylsulfonylphenyl]methyl] N-aminocarbamothioate?
The canonical SMILES for O-[[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-4-methylsulfonylphenyl]methyl] N-aminocarbamothioate is [H]/N=C(\N)SCc1cc(F)ccc1Sc1cc(S(C)(=O)=O)ccc1COC(=S)NN.
What is the InChIKey of O-[[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-4-methylsulfonylphenyl]methyl] N-aminocarbamothioate?
The InChIKey is DIDLDBVAGOQXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3S4/c1-29(23,24)13-4-2-10(8-25-17(26)22-21)15(7-13)28-14-5-3-12(18)6-11(14)9-27-16(19)20/h2-7H,8-9,21H2,1H3,(H3,19,20)(H,22,26).
What are the key properties of O-[[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-4-methylsulfonylphenyl]methyl] N-aminocarbamothioate?
O-[[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-4-methylsulfonylphenyl]methyl] N-aminocarbamothioate has a molecular weight of 474.63 g/mol, XLogP of 2.77, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-4-methylsulfonylphenyl]methyl] N-aminocarbamothioate is sourced from PubChem (CID 87558984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).