barium(2+);bis(N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylcarbamodithioate)

C18H28BaN2O4S6 — CID 24940456

IUPACbarium(2+);bis(N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylcarbamodithioate)
SMILESC=CCN(C(=S)[S-])C1(C)CCS(=O)(=O)C1.C=CCN(C(=S)[S-])C1(C)CCS(=O)(=O)C1.[Ba+2]
InChIInChI=1S/2C9H15NO2S3.Ba/c2*1-3-5-10(8(13)14)9(2)4-6-15(11,12)7-9;/h2*3H,1,4-7H2,2H3,(H,13,14);/q;;+2/p-2
InChIKeyFMHSYKQBIKEKHV-UHFFFAOYSA-L
MW666.16 g/mol
LogP1.39
Rot. Bonds6

About barium(2+);bis(N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylcarbamodithioate)

barium(2+);bis(N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylcarbamodithioate) (PubChem CID 24940456) has the molecular formula C18H28BaN2O4S6 and a molecular weight of 666.16 g/mol. Its IUPAC name is barium(2+);bis(N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylcarbamodithioate).

Molecular Properties

Compound Namebarium(2+);bis(N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylcarbamodithioate)
PubChem CID24940456
Molecular FormulaC18H28BaN2O4S6
Molecular Weight666.16 g/mol
Exact Mass665.94
IUPAC Namebarium(2+);bis(N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylcarbamodithioate)
SMILESC=CCN(C(=S)[S-])C1(C)CCS(=O)(=O)C1.C=CCN(C(=S)[S-])C1(C)CCS(=O)(=O)C1.[Ba+2]
InChIInChI=1S/2C9H15NO2S3.Ba/c2*1-3-5-10(8(13)14)9(2)4-6-15(11,12)7-9;/h2*3H,1,4-7H2,2H3,(H,13,14);/q;;+2/p-2
InChIKeyFMHSYKQBIKEKHV-UHFFFAOYSA-L
XLogP1.39
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.16
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylcarbamodithioate)?
The IUPAC name of barium(2+);bis(N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylcarbamodithioate) (CID 24940456) is barium(2+);bis(N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylcarbamodithioate).
What is the SMILES notation for barium(2+);bis(N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylcarbamodithioate)?
The canonical SMILES for barium(2+);bis(N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylcarbamodithioate) is C=CCN(C(=S)[S-])C1(C)CCS(=O)(=O)C1.C=CCN(C(=S)[S-])C1(C)CCS(=O)(=O)C1.[Ba+2].
What is the InChIKey of barium(2+);bis(N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylcarbamodithioate)?
The InChIKey is FMHSYKQBIKEKHV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H15NO2S3.Ba/c2*1-3-5-10(8(13)14)9(2)4-6-15(11,12)7-9;/h2*3H,1,4-7H2,2H3,(H,13,14);/q;;+2/p-2.
What are the key properties of barium(2+);bis(N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylcarbamodithioate)?
barium(2+);bis(N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylcarbamodithioate) has a molecular weight of 666.16 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylcarbamodithioate) is sourced from PubChem (CID 24940456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).