1,3-dihydrobenzimidazole-2-thione;1,2,4-thiadiazol-3-one

C9H8N4OS2 — CID 140993781

IUPAC1,3-dihydrobenzimidazole-2-thione;1,2,4-thiadiazol-3-one
SMILESO=c1ncs[nH]1.S=c1[nH]c2ccccc2[nH]1
InChIInChI=1S/C7H6N2S.C2H2N2OS/c10-7-8-5-3-1-2-4-6(5)9-7;5-2-3-1-6-4-2/h1-4H,(H2,8,9,10);1H,(H,4,5)
InChIKeyDQCWRAOYIVKMOE-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.06
Rot. Bonds

About 1,3-dihydrobenzimidazole-2-thione;1,2,4-thiadiazol-3-one

1,3-dihydrobenzimidazole-2-thione;1,2,4-thiadiazol-3-one (PubChem CID 140993781) has the molecular formula C9H8N4OS2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1,3-dihydrobenzimidazole-2-thione;1,2,4-thiadiazol-3-one.

Molecular Properties

Compound Name1,3-dihydrobenzimidazole-2-thione;1,2,4-thiadiazol-3-one
PubChem CID140993781
Molecular FormulaC9H8N4OS2
Molecular Weight252.32 g/mol
Exact Mass252.01
IUPAC Name1,3-dihydrobenzimidazole-2-thione;1,2,4-thiadiazol-3-one
SMILESO=c1ncs[nH]1.S=c1[nH]c2ccccc2[nH]1
InChIInChI=1S/C7H6N2S.C2H2N2OS/c10-7-8-5-3-1-2-4-6(5)9-7;5-2-3-1-6-4-2/h1-4H,(H2,8,9,10);1H,(H,4,5)
InChIKeyDQCWRAOYIVKMOE-UHFFFAOYSA-N
XLogP2.06
TPSA77.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydrobenzimidazole-2-thione;1,2,4-thiadiazol-3-one?
The IUPAC name of 1,3-dihydrobenzimidazole-2-thione;1,2,4-thiadiazol-3-one (CID 140993781) is 1,3-dihydrobenzimidazole-2-thione;1,2,4-thiadiazol-3-one.
What is the SMILES notation for 1,3-dihydrobenzimidazole-2-thione;1,2,4-thiadiazol-3-one?
The canonical SMILES for 1,3-dihydrobenzimidazole-2-thione;1,2,4-thiadiazol-3-one is O=c1ncs[nH]1.S=c1[nH]c2ccccc2[nH]1.
What is the InChIKey of 1,3-dihydrobenzimidazole-2-thione;1,2,4-thiadiazol-3-one?
The InChIKey is DQCWRAOYIVKMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2S.C2H2N2OS/c10-7-8-5-3-1-2-4-6(5)9-7;5-2-3-1-6-4-2/h1-4H,(H2,8,9,10);1H,(H,4,5).
What are the key properties of 1,3-dihydrobenzimidazole-2-thione;1,2,4-thiadiazol-3-one?
1,3-dihydrobenzimidazole-2-thione;1,2,4-thiadiazol-3-one has a molecular weight of 252.32 g/mol, XLogP of 2.06, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydrobenzimidazole-2-thione;1,2,4-thiadiazol-3-one is sourced from PubChem (CID 140993781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).