1H-imidazol-5-yl(morpholin-4-yl)methanethione

C8H11N3OS — CID 164673436

IUPAC1H-imidazol-5-yl(morpholin-4-yl)methanethione
SMILESS=C(c1cnc[nH]1)N1CCOCC1
InChIInChI=1S/C8H11N3OS/c13-8(7-5-9-6-10-7)11-1-3-12-4-2-11/h5-6H,1-4H2,(H,9,10)
InChIKeyLKMHJUBTHDDSEO-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.42
Rot. Bonds1

About 1H-imidazol-5-yl(morpholin-4-yl)methanethione

1H-imidazol-5-yl(morpholin-4-yl)methanethione (PubChem CID 164673436) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 1H-imidazol-5-yl(morpholin-4-yl)methanethione.

Molecular Properties

Compound Name1H-imidazol-5-yl(morpholin-4-yl)methanethione
PubChem CID164673436
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name1H-imidazol-5-yl(morpholin-4-yl)methanethione
SMILESS=C(c1cnc[nH]1)N1CCOCC1
InChIInChI=1S/C8H11N3OS/c13-8(7-5-9-6-10-7)11-1-3-12-4-2-11/h5-6H,1-4H2,(H,9,10)
InChIKeyLKMHJUBTHDDSEO-UHFFFAOYSA-N
XLogP0.42
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1H-imidazol-5-yl(morpholin-4-yl)methanethione?
The IUPAC name of 1H-imidazol-5-yl(morpholin-4-yl)methanethione (CID 164673436) is 1H-imidazol-5-yl(morpholin-4-yl)methanethione.
What is the SMILES notation for 1H-imidazol-5-yl(morpholin-4-yl)methanethione?
The canonical SMILES for 1H-imidazol-5-yl(morpholin-4-yl)methanethione is S=C(c1cnc[nH]1)N1CCOCC1.
What is the InChIKey of 1H-imidazol-5-yl(morpholin-4-yl)methanethione?
The InChIKey is LKMHJUBTHDDSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c13-8(7-5-9-6-10-7)11-1-3-12-4-2-11/h5-6H,1-4H2,(H,9,10).
What are the key properties of 1H-imidazol-5-yl(morpholin-4-yl)methanethione?
1H-imidazol-5-yl(morpholin-4-yl)methanethione has a molecular weight of 197.26 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-5-yl(morpholin-4-yl)methanethione is sourced from PubChem (CID 164673436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).