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

C10H18N2OS — CID 64864908

IUPAC3-(3-methoxypropyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCOCCCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C10H18N2OS/c1-8(2)9-7-11-10(14)12(9)5-4-6-13-3/h7-8H,4-6H2,1-3H3,(H,11,14)
InChIKeyICIOWUWEWYBDSL-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.71
Rot. Bonds5

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

3-(3-methoxypropyl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64864908) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-methoxypropyl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64864908
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name3-(3-methoxypropyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCOCCCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C10H18N2OS/c1-8(2)9-7-11-10(14)12(9)5-4-6-13-3/h7-8H,4-6H2,1-3H3,(H,11,14)
InChIKeyICIOWUWEWYBDSL-UHFFFAOYSA-N
XLogP2.71
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.71
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

5-tert-butyl-1-(2-methoxyethyl)-1H-imidazole-2-thiol
CID 12519159
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
5-tert-butyl-1-(3-methoxypropyl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519169
1,5-bis(propan-2-yl)-1H-imidazole-2-thiol
CID 54594766
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-(oxolan-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863185
3-tert-butyl-4-propan-2-yl-1H-imidazole-2-thione
CID 64863349
3-(3-methoxy-2-methylpropyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863371
3-[4-(dimethylamino)butyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64863372

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(3-methoxypropyl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64864908) is 3-(3-methoxypropyl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-methoxypropyl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-methoxypropyl)-4-propan-2-yl-1H-imidazole-2-thione is COCCCn1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-(3-methoxypropyl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is ICIOWUWEWYBDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-8(2)9-7-11-10(14)12(9)5-4-6-13-3/h7-8H,4-6H2,1-3H3,(H,11,14).
What are the key properties of 3-(3-methoxypropyl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(3-methoxypropyl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 214.33 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64864908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).