methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamoyl]carbamate

C12H14N4O5S — CID 14619080

IUPACmethyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamoyl]carbamate
SMILESCOC(=O)NC(=O)Nc1ccccc1NC(=S)NC(=O)OC
InChIInChI=1S/C12H14N4O5S/c1-20-11(18)15-9(17)13-7-5-3-4-6-8(7)14-10(22)16-12(19)21-2/h3-6H,1-2H3,(H2,13,15,17,18)(H2,14,16,19,22)
InChIKeyZNPQZXKVOYZCOW-UHFFFAOYSA-N
MW326.33 g/mol
LogP1.63
Rot. Bonds2

About methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamoyl]carbamate

methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamoyl]carbamate (PubChem CID 14619080) has the molecular formula C12H14N4O5S and a molecular weight of 326.33 g/mol. Its IUPAC name is methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamoyl]carbamate
PubChem CID14619080
Molecular FormulaC12H14N4O5S
Molecular Weight326.33 g/mol
Exact Mass326.07
IUPAC Namemethyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamoyl]carbamate
SMILESCOC(=O)NC(=O)Nc1ccccc1NC(=S)NC(=O)OC
InChIInChI=1S/C12H14N4O5S/c1-20-11(18)15-9(17)13-7-5-3-4-6-8(7)14-10(22)16-12(19)21-2/h3-6H,1-2H3,(H2,13,15,17,18)(H2,14,16,19,22)
InChIKeyZNPQZXKVOYZCOW-UHFFFAOYSA-N
XLogP1.63
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.63
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-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamoyl]carbamate?
The IUPAC name of methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamoyl]carbamate (CID 14619080) is methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamoyl]carbamate.
What is the SMILES notation for methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamoyl]carbamate?
The canonical SMILES for methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamoyl]carbamate is COC(=O)NC(=O)Nc1ccccc1NC(=S)NC(=O)OC.
What is the InChIKey of methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamoyl]carbamate?
The InChIKey is ZNPQZXKVOYZCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5S/c1-20-11(18)15-9(17)13-7-5-3-4-6-8(7)14-10(22)16-12(19)21-2/h3-6H,1-2H3,(H2,13,15,17,18)(H2,14,16,19,22).
What are the key properties of methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamoyl]carbamate?
methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamoyl]carbamate has a molecular weight of 326.33 g/mol, XLogP of 1.63, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamoyl]carbamate is sourced from PubChem (CID 14619080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).