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

C18H20N4O4S2 — CID 139194454

IUPACbenzene;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC.c1ccccc1
InChIInChI=1S/C12H14N4O4S2.C6H6/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2;1-2-4-6-5-3-1/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22);1-6H
InChIKeyAJDLNNYMWNWZOE-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.48
Rot. Bonds2

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

benzene;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate (PubChem CID 139194454) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is benzene;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Namebenzene;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
PubChem CID139194454
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC Namebenzene;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC.c1ccccc1
InChIInChI=1S/C12H14N4O4S2.C6H6/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2;1-2-4-6-5-3-1/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22);1-6H
InChIKeyAJDLNNYMWNWZOE-UHFFFAOYSA-N
XLogP3.48
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzene;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzene;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The IUPAC name of benzene;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate (CID 139194454) is benzene;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate.
What is the SMILES notation for benzene;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The canonical SMILES for benzene;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate is COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC.c1ccccc1.
What is the InChIKey of benzene;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The InChIKey is AJDLNNYMWNWZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S2.C6H6/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2;1-2-4-6-5-3-1/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22);1-6H.
What are the key properties of benzene;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
benzene;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate has a molecular weight of 420.52 g/mol, XLogP of 3.48, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate is sourced from PubChem (CID 139194454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).