3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione

C9H15N3OS — CID 79071446

IUPAC3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione
SMILESCN1CCOC(Cn2cc[nH]c2=S)C1
InChIInChI=1S/C9H15N3OS/c1-11-4-5-13-8(6-11)7-12-3-2-10-9(12)14/h2-3,8H,4-7H2,1H3,(H,10,14)
InChIKeyNOFTZJLXKOTNAK-UHFFFAOYSA-N
MW213.31 g/mol
LogP0.88
Rot. Bonds2

About 3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione

3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione (PubChem CID 79071446) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione
PubChem CID79071446
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione
SMILESCN1CCOC(Cn2cc[nH]c2=S)C1
InChIInChI=1S/C9H15N3OS/c1-11-4-5-13-8(6-11)7-12-3-2-10-9(12)14/h2-3,8H,4-7H2,1H3,(H,10,14)
InChIKeyNOFTZJLXKOTNAK-UHFFFAOYSA-N
XLogP0.88
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 50.88
H-Bond Donors ≤ 51
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 3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione (CID 79071446) is 3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione is CN1CCOC(Cn2cc[nH]c2=S)C1.
What is the InChIKey of 3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione?
The InChIKey is NOFTZJLXKOTNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-11-4-5-13-8(6-11)7-12-3-2-10-9(12)14/h2-3,8H,4-7H2,1H3,(H,10,14).
What are the key properties of 3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione?
3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione has a molecular weight of 213.31 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 79071446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).