dipotassium bis(N-(1-carboxybutyl)carbamodithioate)

C12H20K2N2O4S4 — CID 173417126

IUPACdipotassium bis(N-(1-carboxybutyl)carbamodithioate)
SMILESCCCC(NC(=S)[S-])C(=O)O.CCCC(NC(=S)[S-])C(=O)O.[K+].[K+]
InChIInChI=1S/2C6H11NO2S2.2K/c2*1-2-3-4(5(8)9)7-6(10)11;;/h2*4H,2-3H2,1H3,(H,8,9)(H2,7,10,11);;/q;;2*+1/p-2
InChIKeyKACFWWLHNYBCCT-UHFFFAOYSA-L
MW462.77 g/mol
LogP-4.67
Rot. Bonds8

About dipotassium bis(N-(1-carboxybutyl)carbamodithioate)

dipotassium bis(N-(1-carboxybutyl)carbamodithioate) (PubChem CID 173417126) has the molecular formula C12H20K2N2O4S4 and a molecular weight of 462.77 g/mol. Its IUPAC name is dipotassium bis(N-(1-carboxybutyl)carbamodithioate).

Molecular Properties

Compound Namedipotassium bis(N-(1-carboxybutyl)carbamodithioate)
PubChem CID173417126
Molecular FormulaC12H20K2N2O4S4
Molecular Weight462.77 g/mol
Exact Mass461.96
IUPAC Namedipotassium bis(N-(1-carboxybutyl)carbamodithioate)
SMILESCCCC(NC(=S)[S-])C(=O)O.CCCC(NC(=S)[S-])C(=O)O.[K+].[K+]
InChIInChI=1S/2C6H11NO2S2.2K/c2*1-2-3-4(5(8)9)7-6(10)11;;/h2*4H,2-3H2,1H3,(H,8,9)(H2,7,10,11);;/q;;2*+1/p-2
InChIKeyKACFWWLHNYBCCT-UHFFFAOYSA-L
XLogP-4.67
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.77
LogP ≤ 5-4.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(butanoylamino)pentanoic acid
CID 107562849
2-(2-ethylbutanoylamino)pentanoic acid
CID 43630315
(2R)-2-(methylamino)pentanoic acid
CID 15677248
(2R)-2-(prop-2-ynoylamino)pentanoic acid
CID 93252070
2-(prop-2-enoylamino)pentanoic acid
CID 18798141
(2R)-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 102242630
(2R)-2-(2,3-dimethylbutanoylamino)pentanoic acid
CID 107563339
butane;2-(hydroxyamino)pentanoic acid
CID 90041467
(2S)-2-(iodoamino)pentanoic acid
CID 175707899
(2R)-2-(oxidoamino)pentanoic acid
CID 141472977
(2S)-2-(3-methylbut-2-enoylamino)pentanoic acid
CID 107564530
(2S)-2-(butan-2-ylcarbamoylamino)pentanoic acid
CID 107565859

Frequently Asked Questions

What is the IUPAC name of dipotassium bis(N-(1-carboxybutyl)carbamodithioate)?
The IUPAC name of dipotassium bis(N-(1-carboxybutyl)carbamodithioate) (CID 173417126) is dipotassium bis(N-(1-carboxybutyl)carbamodithioate).
What is the SMILES notation for dipotassium bis(N-(1-carboxybutyl)carbamodithioate)?
The canonical SMILES for dipotassium bis(N-(1-carboxybutyl)carbamodithioate) is CCCC(NC(=S)[S-])C(=O)O.CCCC(NC(=S)[S-])C(=O)O.[K+].[K+].
What is the InChIKey of dipotassium bis(N-(1-carboxybutyl)carbamodithioate)?
The InChIKey is KACFWWLHNYBCCT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H11NO2S2.2K/c2*1-2-3-4(5(8)9)7-6(10)11;;/h2*4H,2-3H2,1H3,(H,8,9)(H2,7,10,11);;/q;;2*+1/p-2.
What are the key properties of dipotassium bis(N-(1-carboxybutyl)carbamodithioate)?
dipotassium bis(N-(1-carboxybutyl)carbamodithioate) has a molecular weight of 462.77 g/mol, XLogP of -4.67, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium bis(N-(1-carboxybutyl)carbamodithioate) is sourced from PubChem (CID 173417126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).