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

C14H26N2S — CID 64864136

IUPAC4-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C(C)(C)CC(C)(C)C
InChIInChI=1S/C14H26N2S/c1-10(2)11-8-15-12(17)16(11)14(6,7)9-13(3,4)5/h8,10H,9H2,1-7H3,(H,15,17)
InChIKeyIVRSMRGIAVCBKQ-UHFFFAOYSA-N
MW254.44 g/mol
LogP4.84
Rot. Bonds3

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

4-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)-1H-imidazole-2-thione (PubChem CID 64864136) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 4-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)-1H-imidazole-2-thione
PubChem CID64864136
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name4-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C(C)(C)CC(C)(C)C
InChIInChI=1S/C14H26N2S/c1-10(2)11-8-15-12(17)16(11)14(6,7)9-13(3,4)5/h8,10H,9H2,1-7H3,(H,15,17)
InChIKeyIVRSMRGIAVCBKQ-UHFFFAOYSA-N
XLogP4.84
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)-1H-imidazole-2-thione with MolForge

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Related Compounds

Nhgabqwkthvjmr-uhfffaoysa-
CID 10899340
1-methyl-5-(2-methylpropyl)-1,3-dihydro-2H-imidazole-2-thione
CID 91713070
4-(2,4,4-Trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione
CID 176689535
Ethane;4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione
CID 176691279
1,5-bis(propan-2-yl)-1H-imidazole-2-thiol
CID 54594766
3-(2,4,4-trimethylpentan-2-yl)-1H-imidazole-2-thione
CID 61667382
3-(1-cyclopropylethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862780
3-(1-methylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862787
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-[4-(dimethylamino)butan-2-yl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64862983

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)-1H-imidazole-2-thione (CID 64864136) is 4-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1C(C)(C)CC(C)(C)C.
What is the InChIKey of 4-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)-1H-imidazole-2-thione?
The InChIKey is IVRSMRGIAVCBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-10(2)11-8-15-12(17)16(11)14(6,7)9-13(3,4)5/h8,10H,9H2,1-7H3,(H,15,17).
What are the key properties of 4-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)-1H-imidazole-2-thione?
4-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)-1H-imidazole-2-thione has a molecular weight of 254.44 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 64864136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).