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

C13H23N3OS — CID 114400973

IUPAC3-[(4-ethylmorpholin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCN1CCOC(Cn2c(C(C)C)c[nH]c2=S)C1
InChIInChI=1S/C13H23N3OS/c1-4-15-5-6-17-11(8-15)9-16-12(10(2)3)7-14-13(16)18/h7,10-11H,4-6,8-9H2,1-3H3,(H,14,18)
InChIKeyDOPOUTUCHKSODC-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.39
Rot. Bonds4

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

3-[(4-ethylmorpholin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 114400973) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 3-[(4-ethylmorpholin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(4-ethylmorpholin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID114400973
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name3-[(4-ethylmorpholin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCN1CCOC(Cn2c(C(C)C)c[nH]c2=S)C1
InChIInChI=1S/C13H23N3OS/c1-4-15-5-6-17-11(8-15)9-16-12(10(2)3)7-14-13(16)18/h7,10-11H,4-6,8-9H2,1-3H3,(H,14,18)
InChIKeyDOPOUTUCHKSODC-UHFFFAOYSA-N
XLogP2.39
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(oxan-4-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862994
3-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64863566
4-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 114400760
4-methyl-3-[(4-methylmorpholin-2-yl)methyl]-1H-imidazole-2-thione
CID 81335591
3-[(4-ethylmorpholin-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592526
1-[(4-ethylmorpholin-2-yl)methyl]pyrrole-2,5-dione
CID 114400408
N-ethyl-1-[1-[(4-ethylmorpholin-2-yl)methyl]pyrrol-2-yl]ethanamine
CID 79182288
6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 114400750
2,4-diethylmorpholine
CID 58988021
1-[(4-ethylmorpholin-2-yl)methyl]piperidine-4-carbothioamide
CID 79172211
1-[(4-ethylmorpholin-2-yl)methyl]pyrimidin-2-one
CID 116618394
4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 114400720

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylmorpholin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-[(4-ethylmorpholin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione (CID 114400973) is 3-[(4-ethylmorpholin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(4-ethylmorpholin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-[(4-ethylmorpholin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione is CCN1CCOC(Cn2c(C(C)C)c[nH]c2=S)C1.
What is the InChIKey of 3-[(4-ethylmorpholin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is DOPOUTUCHKSODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-4-15-5-6-17-11(8-15)9-16-12(10(2)3)7-14-13(16)18/h7,10-11H,4-6,8-9H2,1-3H3,(H,14,18).
What are the key properties of 3-[(4-ethylmorpholin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione?
3-[(4-ethylmorpholin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 269.41 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylmorpholin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 114400973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).