copper bis(N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)

C14H26CuN4O6S6 — CID 24940440

IUPACcopper bis(N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)
SMILESO=S1(=O)CC(O)C(NCCNC(=S)[S-])C1.O=S1(=O)CC(O)C(NCCNC(=S)[S-])C1.[Cu+2]
InChIInChI=1S/2C7H14N2O3S3.Cu/c2*10-6-4-15(11,12)3-5(6)8-1-2-9-7(13)14;/h2*5-6,8,10H,1-4H2,(H2,9,13,14);/q;;+2/p-2
InChIKeyAPDZXGHIPOMWIU-UHFFFAOYSA-L
MW602.33 g/mol
LogP-3.69
Rot. Bonds8

About copper bis(N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)

copper bis(N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate) (PubChem CID 24940440) has the molecular formula C14H26CuN4O6S6 and a molecular weight of 602.33 g/mol. Its IUPAC name is copper bis(N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate).

Molecular Properties

Compound Namecopper bis(N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)
PubChem CID24940440
Molecular FormulaC14H26CuN4O6S6
Molecular Weight602.33 g/mol
Exact Mass600.95
IUPAC Namecopper bis(N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)
SMILESO=S1(=O)CC(O)C(NCCNC(=S)[S-])C1.O=S1(=O)CC(O)C(NCCNC(=S)[S-])C1.[Cu+2]
InChIInChI=1S/2C7H14N2O3S3.Cu/c2*10-6-4-15(11,12)3-5(6)8-1-2-9-7(13)14;/h2*5-6,8,10H,1-4H2,(H2,9,13,14);/q;;+2/p-2
InChIKeyAPDZXGHIPOMWIU-UHFFFAOYSA-L
XLogP-3.69
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.33
LogP ≤ 5-3.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

N-[2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]ethyl]propanamide
CID 99975555
(3S,4S)-1,1-dioxo-4-(propylamino)thiolan-3-ol
CID 7138714
(3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol
CID 6347765
magnesium bis(N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)
CID 24940438
N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl]methanesulfonamide
CID 60884251
(3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol
CID 1383919
(3S,4S)-4-(2-methoxyethylamino)-1,1-dioxothiolan-3-ol
CID 6347761
4-(ethylamino)-1,1-dioxothiolan-3-ol
CID 6484129
4-(3-cyclopropylpropylamino)-1,1-dioxothiolan-3-ol
CID 115638949
4-(2-methylprop-2-enylamino)-1,1-dioxothiolan-3-ol
CID 114616796
3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 112683202
4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol
CID 63966904

Frequently Asked Questions

What is the IUPAC name of copper bis(N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)?
The IUPAC name of copper bis(N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate) (CID 24940440) is copper bis(N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate).
What is the SMILES notation for copper bis(N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)?
The canonical SMILES for copper bis(N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate) is O=S1(=O)CC(O)C(NCCNC(=S)[S-])C1.O=S1(=O)CC(O)C(NCCNC(=S)[S-])C1.[Cu+2].
What is the InChIKey of copper bis(N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)?
The InChIKey is APDZXGHIPOMWIU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H14N2O3S3.Cu/c2*10-6-4-15(11,12)3-5(6)8-1-2-9-7(13)14;/h2*5-6,8,10H,1-4H2,(H2,9,13,14);/q;;+2/p-2.
What are the key properties of copper bis(N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate)?
copper bis(N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate) has a molecular weight of 602.33 g/mol, XLogP of -3.69, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl]carbamodithioate) is sourced from PubChem (CID 24940440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).