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

C12H14N4O4S2 — CID 3032791

IUPACmethyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
InChIInChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)
InChIKeyQGHREAKMXXNCOA-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.79
Rot. Bonds2

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

methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate (PubChem CID 3032791) has the molecular formula C12H14N4O4S2 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
PubChem CID3032791
Molecular FormulaC12H14N4O4S2
Molecular Weight342.40 g/mol
Exact Mass342.05
IUPAC Namemethyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
InChIInChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)
InChIKeyQGHREAKMXXNCOA-UHFFFAOYSA-N
XLogP1.79
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Thiophanate
CID 3032792
Thiophamine
CID 3032830
Methyl [(2-{[(methoxycarbonyl)carbamothioyl]amino}phenyl)carbamoyl]carbamate
CID 14619080
Methyl {[2-(carbamothioylamino)phenyl] carbamothioyl}carbamate
CID 139594622
ethyl N-[[3-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
CID 2196048
Manganese, (N-(2-((dithiocarboxy)amino)ethyl)carbamodithioato(2-)-kappaS,kappaS')-, mixt. with C,C'-dimethyl N,N'-(1,2-phenylenebis(iminocarbonothioyl))bis(carbamate) and (N-(2-((dithiocarboxy)amino)ethyl)carbamodithioato(2-)-kappaS,kappaS')zinc
CID 3033883
Manganese, (N-(2-((dithiocarboxy)amino)ethyl)carbamodithioato(2-)-kappaS,kappaS')-, mixt. with C,C'-dimethyl N,N'-(1,2-phenylenebis(iminocarbonothioyl))bis(carbamate)
CID 3037183
Carbamic acid, [[(4-fluorophenyl)amino]thioxomethyl]-, ethyl ester
CID 2826699
1-Imidazolidinecarboxylic acid, 3-((phenylamino)carbonyl)-2-thioxo-, methyl ester
CID 3051055
Methyl (2-((((methoxycarbonyl)amino)carbothioyl)amino)-4-nitroanilino)carbothioylcarbamate
CID 3481724
1-Phenyl-2-thiobiuret
CID 3571578
ethyl N-[(2,4-difluorophenyl)carbamothioyl]carbamate
CID 2824642

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The IUPAC name of methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate (CID 3032791) is methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate.
What is the SMILES notation for methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The canonical SMILES for methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate is COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC.
What is the InChIKey of methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The InChIKey is QGHREAKMXXNCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22).
What are the key properties of methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate has a molecular weight of 342.40 g/mol, XLogP of 1.79, 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]carbamothioyl]carbamate is sourced from PubChem (CID 3032791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).