bis(carbamothioic S-acid);1,3-oxazole

C5H9N3O3S2 — CID 174903915

IUPACbis(carbamothioic S-acid);1,3-oxazole
SMILESNC(=O)S.NC(=O)S.c1cocn1
InChIInChI=1S/C3H3NO.2CH3NOS/c1-2-5-3-4-1;2*2-1(3)4/h1-3H;2*(H3,2,3,4)
InChIKeyFBOOEHAIPHAJFY-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.66
Rot. Bonds

About bis(carbamothioic S-acid);1,3-oxazole

bis(carbamothioic S-acid);1,3-oxazole (PubChem CID 174903915) has the molecular formula C5H9N3O3S2 and a molecular weight of 223.28 g/mol. Its IUPAC name is bis(carbamothioic S-acid);1,3-oxazole.

Molecular Properties

Compound Namebis(carbamothioic S-acid);1,3-oxazole
PubChem CID174903915
Molecular FormulaC5H9N3O3S2
Molecular Weight223.28 g/mol
Exact Mass223.01
IUPAC Namebis(carbamothioic S-acid);1,3-oxazole
SMILESNC(=O)S.NC(=O)S.c1cocn1
InChIInChI=1S/C3H3NO.2CH3NOS/c1-2-5-3-4-1;2*2-1(3)4/h1-3H;2*(H3,2,3,4)
InChIKeyFBOOEHAIPHAJFY-UHFFFAOYSA-N
XLogP0.66
TPSA112.21 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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hydrogen sulfate;hydron;1,3-oxazole
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Frequently Asked Questions

What is the IUPAC name of bis(carbamothioic S-acid);1,3-oxazole?
The IUPAC name of bis(carbamothioic S-acid);1,3-oxazole (CID 174903915) is bis(carbamothioic S-acid);1,3-oxazole.
What is the SMILES notation for bis(carbamothioic S-acid);1,3-oxazole?
The canonical SMILES for bis(carbamothioic S-acid);1,3-oxazole is NC(=O)S.NC(=O)S.c1cocn1.
What is the InChIKey of bis(carbamothioic S-acid);1,3-oxazole?
The InChIKey is FBOOEHAIPHAJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NO.2CH3NOS/c1-2-5-3-4-1;2*2-1(3)4/h1-3H;2*(H3,2,3,4).
What are the key properties of bis(carbamothioic S-acid);1,3-oxazole?
bis(carbamothioic S-acid);1,3-oxazole has a molecular weight of 223.28 g/mol, XLogP of 0.66, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamothioic S-acid);1,3-oxazole is sourced from PubChem (CID 174903915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).