4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole

C10H18N2S — CID 72581518

IUPAC4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
SMILESC=C1NC2CSC(C(C)(C)C)C2N1
InChIInChI=1S/C10H18N2S/c1-6-11-7-5-13-9(8(7)12-6)10(2,3)4/h7-9,11-12H,1,5H2,2-4H3
InChIKeyMSTXBFHIOMZVFS-UHFFFAOYSA-N
MW198.33 g/mol
LogP1.55
Rot. Bonds

About 4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole

4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole (PubChem CID 72581518) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole.

Molecular Properties

Compound Name4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
PubChem CID72581518
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
SMILESC=C1NC2CSC(C(C)(C)C)C2N1
InChIInChI=1S/C10H18N2S/c1-6-11-7-5-13-9(8(7)12-6)10(2,3)4/h7-9,11-12H,1,5H2,2-4H3
InChIKeyMSTXBFHIOMZVFS-UHFFFAOYSA-N
XLogP1.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The IUPAC name of 4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole (CID 72581518) is 4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole.
What is the SMILES notation for 4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The canonical SMILES for 4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole is C=C1NC2CSC(C(C)(C)C)C2N1.
What is the InChIKey of 4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The InChIKey is MSTXBFHIOMZVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-6-11-7-5-13-9(8(7)12-6)10(2,3)4/h7-9,11-12H,1,5H2,2-4H3.
What are the key properties of 4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole has a molecular weight of 198.33 g/mol, XLogP of 1.55, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole is sourced from PubChem (CID 72581518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).