3-(3-morpholin-4-ylpropyl)-4-propan-2-yl-1H-imidazole-2-thione

C13H23N3OS — CID 64865103

IUPAC3-(3-morpholin-4-ylpropyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CCCN1CCOCC1
InChIInChI=1S/C13H23N3OS/c1-11(2)12-10-14-13(18)16(12)5-3-4-15-6-8-17-9-7-15/h10-11H,3-9H2,1-2H3,(H,14,18)
InChIKeyMPUHFPDUDMCZPM-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.39
Rot. Bonds5

About 3-(3-morpholin-4-ylpropyl)-4-propan-2-yl-1H-imidazole-2-thione

3-(3-morpholin-4-ylpropyl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64865103) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 3-(3-morpholin-4-ylpropyl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-morpholin-4-ylpropyl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64865103
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name3-(3-morpholin-4-ylpropyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CCCN1CCOCC1
InChIInChI=1S/C13H23N3OS/c1-11(2)12-10-14-13(18)16(12)5-3-4-15-6-8-17-9-7-15/h10-11H,3-9H2,1-2H3,(H,14,18)
InChIKeyMPUHFPDUDMCZPM-UHFFFAOYSA-N
XLogP2.39
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

5-tert-butyl-1-(2-methoxyethyl)-1H-imidazole-2-thiol
CID 12519159
4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 64863377
3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 105905340
1-(2-methoxyethyl)-5-(propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519162
4-(1-Morpholin-4-ylethyl)-1,3-dihydroimidazole-2-thione
CID 67742968
1-(2-Methylprop-1-enyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 88641236
3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64862789
3-(2-butoxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862790
3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863162
3-(3-methoxy-2-methylpropyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863371
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64863562
3-(2-ethoxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863740

Frequently Asked Questions

What is the IUPAC name of 3-(3-morpholin-4-ylpropyl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(3-morpholin-4-ylpropyl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64865103) is 3-(3-morpholin-4-ylpropyl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-morpholin-4-ylpropyl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-morpholin-4-ylpropyl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1CCCN1CCOCC1.
What is the InChIKey of 3-(3-morpholin-4-ylpropyl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is MPUHFPDUDMCZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-11(2)12-10-14-13(18)16(12)5-3-4-15-6-8-17-9-7-15/h10-11H,3-9H2,1-2H3,(H,14,18).
What are the key properties of 3-(3-morpholin-4-ylpropyl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(3-morpholin-4-ylpropyl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 269.41 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-morpholin-4-ylpropyl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64865103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).