S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate

C20H30N6O6S4 — CID 3037560

IUPACS-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC.CN(C)C(=O)SSC(=O)N(C)C
InChIInChI=1S/C14H18N4O4S2.C6H12N2O2S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2;1-7(2)5(9)11-12-6(10)8(3)4/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24);1-4H3
InChIKeyNLUOYKLWFKZXKY-UHFFFAOYSA-N
MW578.76 g/mol
LogP4.30
Rot. Bonds4

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

S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate (PubChem CID 3037560) has the molecular formula C20H30N6O6S4 and a molecular weight of 578.76 g/mol. Its IUPAC name is S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate.

Molecular Properties

Compound NameS-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
PubChem CID3037560
Molecular FormulaC20H30N6O6S4
Molecular Weight578.76 g/mol
Exact Mass578.11
IUPAC NameS-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC.CN(C)C(=O)SSC(=O)N(C)C
InChIInChI=1S/C14H18N4O4S2.C6H12N2O2S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2;1-7(2)5(9)11-12-6(10)8(3)4/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24);1-4H3
InChIKeyNLUOYKLWFKZXKY-UHFFFAOYSA-N
XLogP4.30
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.76
LogP ≤ 54.30
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'}

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Frequently Asked Questions

What is the IUPAC name of S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The IUPAC name of S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate (CID 3037560) is S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate.
What is the SMILES notation for S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The canonical SMILES for S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC.CN(C)C(=O)SSC(=O)N(C)C.
What is the InChIKey of S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The InChIKey is NLUOYKLWFKZXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S2.C6H12N2O2S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2;1-7(2)5(9)11-12-6(10)8(3)4/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24);1-4H3.
What are the key properties of S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate has a molecular weight of 578.76 g/mol, XLogP of 4.30, 4 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;ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate is sourced from PubChem (CID 3037560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).