zinc N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamothioate

C5H8N2OS3Zn — CID 21357618

IUPACzinc N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamothioate
SMILESCC(CNC(=S)[S-])NC(=O)[S-].[Zn+2]
InChIInChI=1S/C5H10N2OS3.Zn/c1-3(7-4(8)9)2-6-5(10)11;/h3H,2H2,1H3,(H2,6,10,11)(H2,7,8,9);/q;+2/p-2
InChIKeyHAWACZIEUFLVBP-UHFFFAOYSA-L
MW273.72 g/mol
LogP0.05
Rot. Bonds3

About zinc N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamothioate

zinc N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamothioate (PubChem CID 21357618) has the molecular formula C5H8N2OS3Zn and a molecular weight of 273.72 g/mol. Its IUPAC name is zinc N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamothioate.

Molecular Properties

Compound Namezinc N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamothioate
PubChem CID21357618
Molecular FormulaC5H8N2OS3Zn
Molecular Weight273.72 g/mol
Exact Mass271.91
IUPAC Namezinc N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamothioate
SMILESCC(CNC(=S)[S-])NC(=O)[S-].[Zn+2]
InChIInChI=1S/C5H10N2OS3.Zn/c1-3(7-4(8)9)2-6-5(10)11;/h3H,2H2,1H3,(H2,6,10,11)(H2,7,8,9);/q;+2/p-2
InChIKeyHAWACZIEUFLVBP-UHFFFAOYSA-L
XLogP0.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 159161097
zinc;carbanide;N-[2-(methylsilylcarbothioylamino)propyl]carbamodithioate
CID 163802443
N-[2-(propanoylamino)propyl]propanamide
CID 3569677
calcium;N-butan-2-ylcarbamothioate;carbamothioate
CID 118002354
[(2R)-1-(carbamoylamino)propan-2-yl]urea
CID 3246036
ethyl N-[2-(propanoylamino)propyl]carbamodithioate
CID 59072300
methyl 3-[2-[(3-methoxy-3-oxopropanoyl)amino]propylamino]-3-oxopropanoate
CID 10378628
N-[1-[[2-(methylamino)acetyl]amino]propan-2-yl]propanamide
CID 155070806
2,2,2-trifluoro-N-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]acetamide
CID 7038847
zinc bis(N-(6-methylheptyl)carbamodithioate)
CID 141144975
2-cyclopentyl-N-[2-[(2-cyclopentylacetyl)amino]propyl]acetamide
CID 54786980
calcium;N-propan-2-ylcarbamothioate;carbamothioate
CID 118002432

Frequently Asked Questions

What is the IUPAC name of zinc N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamothioate?
The IUPAC name of zinc N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamothioate (CID 21357618) is zinc N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamothioate.
What is the SMILES notation for zinc N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamothioate?
The canonical SMILES for zinc N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamothioate is CC(CNC(=S)[S-])NC(=O)[S-].[Zn+2].
What is the InChIKey of zinc N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamothioate?
The InChIKey is HAWACZIEUFLVBP-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H10N2OS3.Zn/c1-3(7-4(8)9)2-6-5(10)11;/h3H,2H2,1H3,(H2,6,10,11)(H2,7,8,9);/q;+2/p-2.
What are the key properties of zinc N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamothioate?
zinc N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamothioate has a molecular weight of 273.72 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamothioate is sourced from PubChem (CID 21357618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).