3-[3-(cyclopropylmethoxy)propyl]-4-propan-2-yl-1H-imidazole-2-thione

C13H22N2OS — CID 114097684

IUPAC3-[3-(cyclopropylmethoxy)propyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CCCOCC1CC1
InChIInChI=1S/C13H22N2OS/c1-10(2)12-8-14-13(17)15(12)6-3-7-16-9-11-4-5-11/h8,10-11H,3-7,9H2,1-2H3,(H,14,17)
InChIKeyRCFBHDDCRWNHPD-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.49
Rot. Bonds7

About 3-[3-(cyclopropylmethoxy)propyl]-4-propan-2-yl-1H-imidazole-2-thione

3-[3-(cyclopropylmethoxy)propyl]-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 114097684) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-[3-(cyclopropylmethoxy)propyl]-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[3-(cyclopropylmethoxy)propyl]-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID114097684
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name3-[3-(cyclopropylmethoxy)propyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CCCOCC1CC1
InChIInChI=1S/C13H22N2OS/c1-10(2)12-8-14-13(17)15(12)6-3-7-16-9-11-4-5-11/h8,10-11H,3-7,9H2,1-2H3,(H,14,17)
InChIKeyRCFBHDDCRWNHPD-UHFFFAOYSA-N
XLogP3.49
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1-methylpiperidin-4-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 114516441
3-[2-(dimethylamino)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64863351
N-cyclopropyl-3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
CID 79401776
4-(hydroxymethyl)-3-(3-propoxypropyl)-1H-imidazole-2-thione
CID 82946665
4-phenyl-3-(3-propoxypropyl)-1H-imidazole-2-thione
CID 82943569
(1R)-1-[3-[3-(cyclopropylmethoxy)propyl]imidazol-4-yl]propan-1-amine
CID 114098190
3-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64864535
3-methylbutoxymethylcyclopropane
CID 58970607
3-(3,3-dimethylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 104829439
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-5-propan-2-ylpiperazine
CID 114097844
3-(cyclopropylmethoxy)-N-(1-phenylethyl)propan-1-amine
CID 43183021
4-tert-butyl-3-(2-ethoxyethyl)-1H-imidazole-2-thione
CID 81335761

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylmethoxy)propyl]-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-[3-(cyclopropylmethoxy)propyl]-4-propan-2-yl-1H-imidazole-2-thione (CID 114097684) is 3-[3-(cyclopropylmethoxy)propyl]-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[3-(cyclopropylmethoxy)propyl]-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-[3-(cyclopropylmethoxy)propyl]-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1CCCOCC1CC1.
What is the InChIKey of 3-[3-(cyclopropylmethoxy)propyl]-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is RCFBHDDCRWNHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-10(2)12-8-14-13(17)15(12)6-3-7-16-9-11-4-5-11/h8,10-11H,3-7,9H2,1-2H3,(H,14,17).
What are the key properties of 3-[3-(cyclopropylmethoxy)propyl]-4-propan-2-yl-1H-imidazole-2-thione?
3-[3-(cyclopropylmethoxy)propyl]-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 254.40 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylmethoxy)propyl]-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 114097684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).