[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioic acid

C7H8N4O2S3 — CID 25270299

IUPAC[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioic acid
SMILESO=C(CC(=O)Nc1nccs1)NNC(=S)S
InChIInChI=1S/C7H8N4O2S3/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)
InChIKeyMWGVOUKRXAKCFV-UHFFFAOYSA-N
MW276.37 g/mol
LogP0.31
Rot. Bonds3

About [[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioic acid

[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioic acid (PubChem CID 25270299) has the molecular formula C7H8N4O2S3 and a molecular weight of 276.37 g/mol. Its IUPAC name is [[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioic acid.

Molecular Properties

Compound Name[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioic acid
PubChem CID25270299
Molecular FormulaC7H8N4O2S3
Molecular Weight276.37 g/mol
Exact Mass275.98
IUPAC Name[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioic acid
SMILESO=C(CC(=O)Nc1nccs1)NNC(=S)S
InChIInChI=1S/C7H8N4O2S3/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)
InChIKeyMWGVOUKRXAKCFV-UHFFFAOYSA-N
XLogP0.31
TPSA83.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioic acid?
The IUPAC name of [[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioic acid (CID 25270299) is [[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioic acid.
What is the SMILES notation for [[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioic acid?
The canonical SMILES for [[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioic acid is O=C(CC(=O)Nc1nccs1)NNC(=S)S.
What is the InChIKey of [[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioic acid?
The InChIKey is MWGVOUKRXAKCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2S3/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).
What are the key properties of [[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioic acid?
[[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioic acid has a molecular weight of 276.37 g/mol, XLogP of 0.31, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-oxo-3-(1,3-thiazol-2-ylamino)propanoyl]amino]carbamodithioic acid is sourced from PubChem (CID 25270299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).