2-butylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole

C9H16N2S — CID 139472033

IUPAC2-butylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
SMILESCCCC=C1NC2CSCC2N1
InChIInChI=1S/C9H16N2S/c1-2-3-4-9-10-7-5-12-6-8(7)11-9/h4,7-8,10-11H,2-3,5-6H2,1H3
InChIKeyVUSSXYFIIYLGTP-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.30
Rot. Bonds2

About 2-butylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole

2-butylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole (PubChem CID 139472033) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 2-butylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-butylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
PubChem CID139472033
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name2-butylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
SMILESCCCC=C1NC2CSCC2N1
InChIInChI=1S/C9H16N2S/c1-2-3-4-9-10-7-5-12-6-8(7)11-9/h4,7-8,10-11H,2-3,5-6H2,1H3
InChIKeyVUSSXYFIIYLGTP-UHFFFAOYSA-N
XLogP1.30
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The IUPAC name of 2-butylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole (CID 139472033) is 2-butylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole.
What is the SMILES notation for 2-butylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The canonical SMILES for 2-butylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole is CCCC=C1NC2CSCC2N1.
What is the InChIKey of 2-butylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The InChIKey is VUSSXYFIIYLGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-2-3-4-9-10-7-5-12-6-8(7)11-9/h4,7-8,10-11H,2-3,5-6H2,1H3.
What are the key properties of 2-butylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
2-butylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole has a molecular weight of 184.31 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole is sourced from PubChem (CID 139472033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).