4-(5,5-dimethylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole

C14H26N2S — CID 121380503

IUPAC4-(5,5-dimethylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
SMILESC=C1NC2CSC(CCCCC(C)(C)C)C2N1
InChIInChI=1S/C14H26N2S/c1-10-15-11-9-17-12(13(11)16-10)7-5-6-8-14(2,3)4/h11-13,15-16H,1,5-9H2,2-4H3
InChIKeyIJCAIMLRQFYHPW-UHFFFAOYSA-N
MW254.44 g/mol
LogP3.11
Rot. Bonds4

About 4-(5,5-dimethylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole

4-(5,5-dimethylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole (PubChem CID 121380503) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 4-(5,5-dimethylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole.

Molecular Properties

Compound Name4-(5,5-dimethylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
PubChem CID121380503
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name4-(5,5-dimethylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
SMILESC=C1NC2CSC(CCCCC(C)(C)C)C2N1
InChIInChI=1S/C14H26N2S/c1-10-15-11-9-17-12(13(11)16-10)7-5-6-8-14(2,3)4/h11-13,15-16H,1,5-9H2,2-4H3
InChIKeyIJCAIMLRQFYHPW-UHFFFAOYSA-N
XLogP3.11
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The IUPAC name of 4-(5,5-dimethylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole (CID 121380503) is 4-(5,5-dimethylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole.
What is the SMILES notation for 4-(5,5-dimethylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The canonical SMILES for 4-(5,5-dimethylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole is C=C1NC2CSC(CCCCC(C)(C)C)C2N1.
What is the InChIKey of 4-(5,5-dimethylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The InChIKey is IJCAIMLRQFYHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-10-15-11-9-17-12(13(11)16-10)7-5-6-8-14(2,3)4/h11-13,15-16H,1,5-9H2,2-4H3.
What are the key properties of 4-(5,5-dimethylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
4-(5,5-dimethylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole has a molecular weight of 254.44 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole is sourced from PubChem (CID 121380503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).