potassium N-[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioate

C7H7KN4O2S3 — CID 25270298

IUPACpotassium N-[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioate
SMILESO=C(CC(=O)Nc1nccs1)NNC(=S)[S-].[K+]
InChIInChI=1S/C7H8N4O2S3.K/c12-4(9-6-8-1-2-16-6)3-5(13)10-11-7(14)15;/h1-2H,3H2,(H,10,13)(H,8,9,12)(H2,11,14,15);/q;+1/p-1
InChIKeyCQWZYYPXDHJXTR-UHFFFAOYSA-M
MW314.46 g/mol
LogP-3.07
Rot. Bonds3

About potassium N-[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioate

potassium N-[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioate (PubChem CID 25270298) has the molecular formula C7H7KN4O2S3 and a molecular weight of 314.46 g/mol. Its IUPAC name is potassium N-[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioate.

Molecular Properties

Compound Namepotassium N-[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioate
PubChem CID25270298
Molecular FormulaC7H7KN4O2S3
Molecular Weight314.46 g/mol
Exact Mass313.94
IUPAC Namepotassium N-[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioate
SMILESO=C(CC(=O)Nc1nccs1)NNC(=S)[S-].[K+]
InChIInChI=1S/C7H8N4O2S3.K/c12-4(9-6-8-1-2-16-6)3-5(13)10-11-7(14)15;/h1-2H,3H2,(H,10,13)(H,8,9,12)(H2,11,14,15);/q;+1/p-1
InChIKeyCQWZYYPXDHJXTR-UHFFFAOYSA-M
XLogP-3.07
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 5-3.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze potassium N-[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioate with MolForge

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Related Compounds

2-((4-amino-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(thiazol-2-yl)acetamide
CID 7196830
3-hydrazinyl-3-oxo-N-(1,3-thiazol-2-yl)propanamide
CID 3649290
2-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 135473895
N-(1,3-Thiazol-2-yl)propanamide
CID 247650
Butanoic acid, 4-oxo-4-(2-thiazolylamino)-, 2-(1-oxobutyl)hydrazide
CID 3079249
Butanoic acid, 4-oxo-4-(2-thiazolylamino)-, hydrazide
CID 3087144
2-((4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(thiazol-2-yl)acetamide
CID 4328368
2-hydrazino-2-oxo-N-1,3-thiazol-2-ylacetamide
CID 358749
3-(2-methylhydrazinyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide
CID 129281286
Propanediamide, N,N'-bis(2-thiazolyl)-
CID 685645
[[3-Oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioic acid
CID 25270299
3-(Methylthio)-N-(thiazol-2-yl)propanamide
CID 16231972

Frequently Asked Questions

What is the IUPAC name of potassium N-[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioate?
The IUPAC name of potassium N-[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioate (CID 25270298) is potassium N-[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioate.
What is the SMILES notation for potassium N-[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioate?
The canonical SMILES for potassium N-[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioate is O=C(CC(=O)Nc1nccs1)NNC(=S)[S-].[K+].
What is the InChIKey of potassium N-[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioate?
The InChIKey is CQWZYYPXDHJXTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8N4O2S3.K/c12-4(9-6-8-1-2-16-6)3-5(13)10-11-7(14)15;/h1-2H,3H2,(H,10,13)(H,8,9,12)(H2,11,14,15);/q;+1/p-1.
What are the key properties of potassium N-[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioate?
potassium N-[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioate has a molecular weight of 314.46 g/mol, XLogP of -3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioate is sourced from PubChem (CID 25270298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).