3-[4-(dimethylamino)butan-2-yl]-4-propan-2-yl-1H-imidazole-2-thione

C12H23N3S — CID 64862983

IUPAC3-[4-(dimethylamino)butan-2-yl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C(C)CCN(C)C
InChIInChI=1S/C12H23N3S/c1-9(2)11-8-13-12(16)15(11)10(3)6-7-14(4)5/h8-10H,6-7H2,1-5H3,(H,13,16)
InChIKeyUHIUIQLRYZSEEQ-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.18
Rot. Bonds5

About 3-[4-(dimethylamino)butan-2-yl]-4-propan-2-yl-1H-imidazole-2-thione

3-[4-(dimethylamino)butan-2-yl]-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64862983) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 3-[4-(dimethylamino)butan-2-yl]-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[4-(dimethylamino)butan-2-yl]-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64862983
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name3-[4-(dimethylamino)butan-2-yl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C(C)CCN(C)C
InChIInChI=1S/C12H23N3S/c1-9(2)11-8-13-12(16)15(11)10(3)6-7-14(4)5/h8-10H,6-7H2,1-5H3,(H,13,16)
InChIKeyUHIUIQLRYZSEEQ-UHFFFAOYSA-N
XLogP3.18
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
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-propan-2-yl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926487
4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 113327980
3-(2,2-difluoroethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 115408213
4-propan-2-yl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
CID 115521521
3-(1,1-difluoropropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 130774453
Nhgabqwkthvjmr-uhfffaoysa-
CID 10899340
1-cyclohexyl-5-(propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519165
2H-imidazole-2-thione, 1,3-dihydro-5-(1-methylethyl)-1-(2-propen-1-yl)-
CID 12519167

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)butan-2-yl]-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-[4-(dimethylamino)butan-2-yl]-4-propan-2-yl-1H-imidazole-2-thione (CID 64862983) is 3-[4-(dimethylamino)butan-2-yl]-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[4-(dimethylamino)butan-2-yl]-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-[4-(dimethylamino)butan-2-yl]-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1C(C)CCN(C)C.
What is the InChIKey of 3-[4-(dimethylamino)butan-2-yl]-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is UHIUIQLRYZSEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-9(2)11-8-13-12(16)15(11)10(3)6-7-14(4)5/h8-10H,6-7H2,1-5H3,(H,13,16).
What are the key properties of 3-[4-(dimethylamino)butan-2-yl]-4-propan-2-yl-1H-imidazole-2-thione?
3-[4-(dimethylamino)butan-2-yl]-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 241.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)butan-2-yl]-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64862983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).