methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate

C12H13FN4O4S2 — CID 21412487

IUPACmethyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccc(F)cc1NC(=S)NC(=O)OC
InChIInChI=1S/C12H13FN4O4S2/c1-20-11(18)16-9(22)14-7-4-3-6(13)5-8(7)15-10(23)17-12(19)21-2/h3-5H,1-2H3,(H2,14,16,18,22)(H2,15,17,19,23)
InChIKeyBMMZFFYNTQXFSY-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.93
Rot. Bonds2

About methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate

methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate (PubChem CID 21412487) has the molecular formula C12H13FN4O4S2 and a molecular weight of 360.39 g/mol. Its IUPAC name is methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
PubChem CID21412487
Molecular FormulaC12H13FN4O4S2
Molecular Weight360.39 g/mol
Exact Mass360.04
IUPAC Namemethyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccc(F)cc1NC(=S)NC(=O)OC
InChIInChI=1S/C12H13FN4O4S2/c1-20-11(18)16-9(22)14-7-4-3-6(13)5-8(7)15-10(23)17-12(19)21-2/h3-5H,1-2H3,(H2,14,16,18,22)(H2,15,17,19,23)
InChIKeyBMMZFFYNTQXFSY-UHFFFAOYSA-N
XLogP1.93
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.93
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 methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The IUPAC name of methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate (CID 21412487) is methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate.
What is the SMILES notation for methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The canonical SMILES for methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate is COC(=O)NC(=S)Nc1ccc(F)cc1NC(=S)NC(=O)OC.
What is the InChIKey of methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The InChIKey is BMMZFFYNTQXFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O4S2/c1-20-11(18)16-9(22)14-7-4-3-6(13)5-8(7)15-10(23)17-12(19)21-2/h3-5H,1-2H3,(H2,14,16,18,22)(H2,15,17,19,23).
What are the key properties of methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate has a molecular weight of 360.39 g/mol, XLogP of 1.93, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate is sourced from PubChem (CID 21412487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).