3-butan-2-yl-4-propan-2-yl-1H-imidazole-2-thione

C10H18N2S — CID 64863733

IUPAC3-butan-2-yl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCC(C)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C10H18N2S/c1-5-8(4)12-9(7(2)3)6-11-10(12)13/h6-8H,5H2,1-4H3,(H,11,13)
InChIKeyFCJWZEIMZMTFJT-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.64
Rot. Bonds3

About 3-butan-2-yl-4-propan-2-yl-1H-imidazole-2-thione

3-butan-2-yl-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64863733) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-butan-2-yl-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-butan-2-yl-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64863733
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name3-butan-2-yl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCC(C)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C10H18N2S/c1-5-8(4)12-9(7(2)3)6-11-10(12)13/h6-8H,5H2,1-4H3,(H,11,13)
InChIKeyFCJWZEIMZMTFJT-UHFFFAOYSA-N
XLogP3.64
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.64
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

4-t-Butyl-1-isopropyl-1H-imidazole-2-thiol
CID 3845354
4-methyl-3-propyl-1H-imidazole-2-thione
CID 23191164
Isopropylimidazole-2-thione
CID 5372663
1-methyl-5-(propan-2-yl)-1H-imidazole-2-thiol
CID 12519161
4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
CID 64863165
4-propan-2-yl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 64864926
4-ethyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 81334741
4-propan-2-yl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926487
4-ethyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926489
4-tert-butyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926491
4-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione
CID 106290526
4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 113327980

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-butan-2-yl-4-propan-2-yl-1H-imidazole-2-thione (CID 64863733) is 3-butan-2-yl-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-butan-2-yl-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-butan-2-yl-4-propan-2-yl-1H-imidazole-2-thione is CCC(C)n1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-butan-2-yl-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is FCJWZEIMZMTFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-5-8(4)12-9(7(2)3)6-11-10(12)13/h6-8H,5H2,1-4H3,(H,11,13).
What are the key properties of 3-butan-2-yl-4-propan-2-yl-1H-imidazole-2-thione?
3-butan-2-yl-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 198.33 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64863733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).