[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioic acid

C6H7N3O2S2 — CID 10398449

IUPAC[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioic acid
SMILESCc1cc(C(=O)NNC(=S)S)no1
InChIInChI=1S/C6H7N3O2S2/c1-3-2-4(9-11-3)5(10)7-8-6(12)13/h2H,1H3,(H,7,10)(H2,8,12,13)
InChIKeyDOSFJCIJTDBFTD-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.43
Rot. Bonds1

About [(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioic acid

[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioic acid (PubChem CID 10398449) has the molecular formula C6H7N3O2S2 and a molecular weight of 217.27 g/mol. Its IUPAC name is [(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioic acid.

Molecular Properties

Compound Name[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioic acid
PubChem CID10398449
Molecular FormulaC6H7N3O2S2
Molecular Weight217.27 g/mol
Exact Mass217.00
IUPAC Name[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioic acid
SMILESCc1cc(C(=O)NNC(=S)S)no1
InChIInChI=1S/C6H7N3O2S2/c1-3-2-4(9-11-3)5(10)7-8-6(12)13/h2H,1H3,(H,7,10)(H2,8,12,13)
InChIKeyDOSFJCIJTDBFTD-UHFFFAOYSA-N
XLogP0.43
TPSA67.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 [(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioic acid?
The IUPAC name of [(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioic acid (CID 10398449) is [(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioic acid.
What is the SMILES notation for [(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioic acid?
The canonical SMILES for [(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioic acid is Cc1cc(C(=O)NNC(=S)S)no1.
What is the InChIKey of [(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioic acid?
The InChIKey is DOSFJCIJTDBFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2S2/c1-3-2-4(9-11-3)5(10)7-8-6(12)13/h2H,1H3,(H,7,10)(H2,8,12,13).
What are the key properties of [(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioic acid?
[(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioic acid has a molecular weight of 217.27 g/mol, XLogP of 0.43, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-methyl-1,2-oxazole-3-carbonyl)amino]carbamodithioic acid is sourced from PubChem (CID 10398449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).