manganese(2+);methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate

C16H20MnN6O4S6 — CID 3037183

IUPACmanganese(2+);methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
SMILESCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC.S=C([S-])NCCNC(=S)[S-].[Mn+2]
InChIInChI=1S/C12H14N4O4S2.C4H8N2S4.Mn/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2;7-3(8)5-1-2-6-4(9)10;/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22);1-2H2,(H2,5,7,8)(H2,6,9,10);/q;;+2/p-2
InChIKeyWPBNNNQJVZRUHP-UHFFFAOYSA-L
MW607.71 g/mol
LogP1.62
Rot. Bonds5

About manganese(2+);methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate

manganese(2+);methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate (PubChem CID 3037183) has the molecular formula C16H20MnN6O4S6 and a molecular weight of 607.71 g/mol. Its IUPAC name is manganese(2+);methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate.

Molecular Properties

Compound Namemanganese(2+);methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
PubChem CID3037183
Molecular FormulaC16H20MnN6O4S6
Molecular Weight607.71 g/mol
Exact Mass606.93
IUPAC Namemanganese(2+);methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
SMILESCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC.S=C([S-])NCCNC(=S)[S-].[Mn+2]
InChIInChI=1S/C12H14N4O4S2.C4H8N2S4.Mn/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2;7-3(8)5-1-2-6-4(9)10;/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22);1-2H2,(H2,5,7,8)(H2,6,9,10);/q;;+2/p-2
InChIKeyWPBNNNQJVZRUHP-UHFFFAOYSA-L
XLogP1.62
TPSA124.78 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 51.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

Thiophanate-Methyl
CID 3032791
Thiophanate
CID 3032792
Thiophamine
CID 3032830
Methyl [(2-{[(methoxycarbonyl)carbamothioyl]amino}phenyl)carbamoyl]carbamate
CID 14619080
Methyl {[2-(carbamothioylamino)phenyl] carbamothioyl}carbamate
CID 139594622
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
[2-(Carboxycarbamothioylamino)phenyl]carbamothioylcarbamic acid
CID 19037314
Thiophanate-methyl, benzene
CID 139194454
Bromosan
CID 3037560
Homai
CID 6452783
ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)-4-fluorophenyl]carbamothioyl]carbamate
CID 21412485
methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
CID 21412487

Frequently Asked Questions

What is the IUPAC name of manganese(2+);methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate?
The IUPAC name of manganese(2+);methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate (CID 3037183) is manganese(2+);methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate.
What is the SMILES notation for manganese(2+);methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate?
The canonical SMILES for manganese(2+);methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate is COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC.S=C([S-])NCCNC(=S)[S-].[Mn+2].
What is the InChIKey of manganese(2+);methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate?
The InChIKey is WPBNNNQJVZRUHP-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H14N4O4S2.C4H8N2S4.Mn/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2;7-3(8)5-1-2-6-4(9)10;/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22);1-2H2,(H2,5,7,8)(H2,6,9,10);/q;;+2/p-2.
What are the key properties of manganese(2+);methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate?
manganese(2+);methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate has a molecular weight of 607.71 g/mol, XLogP of 1.62, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(2+);methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate is sourced from PubChem (CID 3037183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).