magnesium bis(N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)

C14H26MgN4O4S6 — CID 24940438

IUPACmagnesium bis(N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)
SMILESO=S1(=O)CCC(NCCNC(=S)[S-])C1.O=S1(=O)CCC(NCCNC(=S)[S-])C1.[Mg+2]
InChIInChI=1S/2C7H14N2O2S3.Mg/c2*10-14(11)4-1-6(5-14)8-2-3-9-7(12)13;/h2*6,8H,1-5H2,(H2,9,12,13);/q;;+2/p-2
InChIKeyRDQHAXSNCACNLP-UHFFFAOYSA-L
MW531.09 g/mol
LogP-2.01
Rot. Bonds8

About magnesium bis(N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)

magnesium bis(N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate) (PubChem CID 24940438) has the molecular formula C14H26MgN4O4S6 and a molecular weight of 531.09 g/mol. Its IUPAC name is magnesium bis(N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate).

Molecular Properties

Compound Namemagnesium bis(N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)
PubChem CID24940438
Molecular FormulaC14H26MgN4O4S6
Molecular Weight531.09 g/mol
Exact Mass530.01
IUPAC Namemagnesium bis(N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)
SMILESO=S1(=O)CCC(NCCNC(=S)[S-])C1.O=S1(=O)CCC(NCCNC(=S)[S-])C1.[Mg+2]
InChIInChI=1S/2C7H14N2O2S3.Mg/c2*10-14(11)4-1-6(5-14)8-2-3-9-7(12)13;/h2*6,8H,1-5H2,(H2,9,12,13);/q;;+2/p-2
InChIKeyRDQHAXSNCACNLP-UHFFFAOYSA-L
XLogP-2.01
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.09
LogP ≤ 5-2.01
H-Bond Donors ≤ 54
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

2-[[(3S)-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7058904
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine
CID 2772236
copper bis(N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)
CID 24940440
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine;hydrochloride
CID 146012772
N-(3-fluoropropyl)-1,1-dioxothiolan-3-amine
CID 81105550
1,1-dioxo-N-(2-thiomorpholin-4-ylethyl)thiolan-3-amine
CID 62574345
N-(3,3-dimethylbutyl)-1,1-dioxothiolan-3-amine
CID 60683378
3-[2-[(1,1-dioxothiolan-3-yl)amino]ethylsulfanyl]propan-1-ol
CID 104868554
1-(1,1-dioxothiolan-3-yl)-3-propylthiourea
CID 74645340
N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-1,1-dioxothiolan-3-amine
CID 46398595
N-tert-butyl-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
CID 112688507
2-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]acetamide
CID 106236546

Frequently Asked Questions

What is the IUPAC name of magnesium bis(N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)?
The IUPAC name of magnesium bis(N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate) (CID 24940438) is magnesium bis(N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate).
What is the SMILES notation for magnesium bis(N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)?
The canonical SMILES for magnesium bis(N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate) is O=S1(=O)CCC(NCCNC(=S)[S-])C1.O=S1(=O)CCC(NCCNC(=S)[S-])C1.[Mg+2].
What is the InChIKey of magnesium bis(N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)?
The InChIKey is RDQHAXSNCACNLP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H14N2O2S3.Mg/c2*10-14(11)4-1-6(5-14)8-2-3-9-7(12)13;/h2*6,8H,1-5H2,(H2,9,12,13);/q;;+2/p-2.
What are the key properties of magnesium bis(N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)?
magnesium bis(N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate) has a molecular weight of 531.09 g/mol, XLogP of -2.01, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate) is sourced from PubChem (CID 24940438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).