3-(6-methylheptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione

C14H26N2S — CID 64863176

IUPAC3-(6-methylheptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)CCCC(C)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C14H26N2S/c1-10(2)7-6-8-12(5)16-13(11(3)4)9-15-14(16)17/h9-12H,6-8H2,1-5H3,(H,15,17)
InChIKeyYBEMWKQQTGSNAK-UHFFFAOYSA-N
MW254.44 g/mol
LogP5.06
Rot. Bonds6

About 3-(6-methylheptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione

3-(6-methylheptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64863176) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 3-(6-methylheptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(6-methylheptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64863176
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name3-(6-methylheptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)CCCC(C)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C14H26N2S/c1-10(2)7-6-8-12(5)16-13(11(3)4)9-15-14(16)17/h9-12H,6-8H2,1-5H3,(H,15,17)
InChIKeyYBEMWKQQTGSNAK-UHFFFAOYSA-N
XLogP5.06
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methylheptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(6-methylheptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64863176) is 3-(6-methylheptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(6-methylheptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(6-methylheptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)CCCC(C)n1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-(6-methylheptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is YBEMWKQQTGSNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-10(2)7-6-8-12(5)16-13(11(3)4)9-15-14(16)17/h9-12H,6-8H2,1-5H3,(H,15,17).
What are the key properties of 3-(6-methylheptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(6-methylheptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 254.44 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylheptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64863176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).