ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)-4-fluorophenyl]carbamothioyl]carbamate

C14H17FN4O4S2 — CID 21412485

IUPACethyl N-[[2-(ethoxycarbonylcarbamothioylamino)-4-fluorophenyl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1ccc(F)cc1NC(=S)NC(=O)OCC
InChIInChI=1S/C14H17FN4O4S2/c1-3-22-13(20)18-11(24)16-9-6-5-8(15)7-10(9)17-12(25)19-14(21)23-4-2/h5-7H,3-4H2,1-2H3,(H2,16,18,20,24)(H2,17,19,21,25)
InChIKeyTYPXKWBVJMYOIG-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.71
Rot. Bonds4

About ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)-4-fluorophenyl]carbamothioyl]carbamate

ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)-4-fluorophenyl]carbamothioyl]carbamate (PubChem CID 21412485) has the molecular formula C14H17FN4O4S2 and a molecular weight of 388.45 g/mol. Its IUPAC name is ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)-4-fluorophenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[2-(ethoxycarbonylcarbamothioylamino)-4-fluorophenyl]carbamothioyl]carbamate
PubChem CID21412485
Molecular FormulaC14H17FN4O4S2
Molecular Weight388.45 g/mol
Exact Mass388.07
IUPAC Nameethyl N-[[2-(ethoxycarbonylcarbamothioylamino)-4-fluorophenyl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1ccc(F)cc1NC(=S)NC(=O)OCC
InChIInChI=1S/C14H17FN4O4S2/c1-3-22-13(20)18-11(24)16-9-6-5-8(15)7-10(9)17-12(25)19-14(21)23-4-2/h5-7H,3-4H2,1-2H3,(H2,16,18,20,24)(H2,17,19,21,25)
InChIKeyTYPXKWBVJMYOIG-UHFFFAOYSA-N
XLogP2.71
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)-4-fluorophenyl]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)-4-fluorophenyl]carbamothioyl]carbamate (CID 21412485) is ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)-4-fluorophenyl]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)-4-fluorophenyl]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)-4-fluorophenyl]carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1ccc(F)cc1NC(=S)NC(=O)OCC.
What is the InChIKey of ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)-4-fluorophenyl]carbamothioyl]carbamate?
The InChIKey is TYPXKWBVJMYOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O4S2/c1-3-22-13(20)18-11(24)16-9-6-5-8(15)7-10(9)17-12(25)19-14(21)23-4-2/h5-7H,3-4H2,1-2H3,(H2,16,18,20,24)(H2,17,19,21,25).
What are the key properties of ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)-4-fluorophenyl]carbamothioyl]carbamate?
ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)-4-fluorophenyl]carbamothioyl]carbamate has a molecular weight of 388.45 g/mol, XLogP of 2.71, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)-4-fluorophenyl]carbamothioyl]carbamate is sourced from PubChem (CID 21412485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).