S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate

C18H26N6O6S4 — CID 6452783

IUPACS-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
SMILESCN(C)C(=O)SSC(=O)N(C)C.COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
InChIInChI=1S/C12H14N4O4S2.C6H12N2O2S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2;1-7(2)5(9)11-12-6(10)8(3)4/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22);1-4H3
InChIKeyWQLUOXFADPZIRD-UHFFFAOYSA-N
MW550.71 g/mol
LogP3.52
Rot. Bonds2

About S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate

S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate (PubChem CID 6452783) has the molecular formula C18H26N6O6S4 and a molecular weight of 550.71 g/mol. Its IUPAC name is S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate.

Molecular Properties

Compound NameS-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
PubChem CID6452783
Molecular FormulaC18H26N6O6S4
Molecular Weight550.71 g/mol
Exact Mass550.08
IUPAC NameS-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
SMILESCN(C)C(=O)SSC(=O)N(C)C.COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
InChIInChI=1S/C12H14N4O4S2.C6H12N2O2S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2;1-7(2)5(9)11-12-6(10)8(3)4/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22);1-4H3
InChIKeyWQLUOXFADPZIRD-UHFFFAOYSA-N
XLogP3.52
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.71
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate with MolForge

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Related Compounds

methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate
CID 54478418
methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine
CID 139194452
methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate
CID 21451886
methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
CID 21412487
methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate
CID 57151450
methyl N-[[2-[(2-methoxyphenyl)methylideneamino]phenyl]carbamothioyl]carbamate
CID 21441035
methyl N-[(2-aminophenyl)carbamothioyl]carbamate;4-methylbenzenesulfonic acid
CID 21483077
methyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate
CID 3036972
methyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate
CID 13166500
N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 13109787
N-[[2-[acetylcarbamothioyl(methyl)amino]phenyl]carbamothioyl]acetamide
CID 163627003
N-[(2-methylphenyl)carbamothioyl]acetamide
CID 2791906

Frequently Asked Questions

What is the IUPAC name of S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The IUPAC name of S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate (CID 6452783) is S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate.
What is the SMILES notation for S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The canonical SMILES for S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate is CN(C)C(=O)SSC(=O)N(C)C.COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC.
What is the InChIKey of S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The InChIKey is WQLUOXFADPZIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S2.C6H12N2O2S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2;1-7(2)5(9)11-12-6(10)8(3)4/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22);1-4H3.
What are the key properties of S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate has a molecular weight of 550.71 g/mol, XLogP of 3.52, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate is sourced from PubChem (CID 6452783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).