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

C13H20N2S — CID 64864132

IUPAC3-(dicyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C(C1CC1)C1CC1
InChIInChI=1S/C13H20N2S/c1-8(2)11-7-14-13(16)15(11)12(9-3-4-9)10-5-6-10/h7-10,12H,3-6H2,1-2H3,(H,14,16)
InChIKeyNVTLTMKVVHGVJR-UHFFFAOYSA-N
MW236.38 g/mol
LogP4.03
Rot. Bonds4

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

3-(dicyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64864132) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 3-(dicyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(dicyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64864132
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name3-(dicyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C(C1CC1)C1CC1
InChIInChI=1S/C13H20N2S/c1-8(2)11-7-14-13(16)15(11)12(9-3-4-9)10-5-6-10/h7-10,12H,3-6H2,1-2H3,(H,14,16)
InChIKeyNVTLTMKVVHGVJR-UHFFFAOYSA-N
XLogP4.03
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-5-(propan-2-yl)-1H-imidazole-2-thiol
CID 54594765
3-(dicyclopropylmethyl)-1H-imidazole-2-thione
CID 61482536
3-(2-methylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862774
3-(1-cyclopropylethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862780
3-(2-methylbutyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862794
3-(3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862975
3-(2-methylpentan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862982
3-(2,2-dimethylcyclopropyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862989
3-(cyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863158
3-(4-methylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863166
3-(6-methylheptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863176
3-(3-ethylpentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863378

Frequently Asked Questions

What is the IUPAC name of 3-(dicyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(dicyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64864132) is 3-(dicyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(dicyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(dicyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1C(C1CC1)C1CC1.
What is the InChIKey of 3-(dicyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is NVTLTMKVVHGVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-8(2)11-7-14-13(16)15(11)12(9-3-4-9)10-5-6-10/h7-10,12H,3-6H2,1-2H3,(H,14,16).
What are the key properties of 3-(dicyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(dicyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 236.38 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dicyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64864132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).