2-methylidene-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole

C9H16N2S — CID 158845487

IUPAC2-methylidene-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
SMILESC=C1NC2CSC(C(C)C)C2N1
InChIInChI=1S/C9H16N2S/c1-5(2)9-8-7(4-12-9)10-6(3)11-8/h5,7-11H,3-4H2,1-2H3
InChIKeyWSEGDIXSIKVKOF-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.16
Rot. Bonds1

About 2-methylidene-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole

2-methylidene-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole (PubChem CID 158845487) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 2-methylidene-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-methylidene-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
PubChem CID158845487
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name2-methylidene-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
SMILESC=C1NC2CSC(C(C)C)C2N1
InChIInChI=1S/C9H16N2S/c1-5(2)9-8-7(4-12-9)10-6(3)11-8/h5,7-11H,3-4H2,1-2H3
InChIKeyWSEGDIXSIKVKOF-UHFFFAOYSA-N
XLogP1.16
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-2-methylidene-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
CID 58855700
(3aS,6aR)-4-ethyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
CID 58855712
(3aS,6aR)-4-methyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
CID 58855726
(3aS,6aR)-4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
CID 59863941
2-Methylidene-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
CID 72444974
4-Methyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
CID 72444990
4-Tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
CID 72581518
(3aS,4S,6aR)-4-ethyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
CID 118982940
(3aS,4S,6aR)-4-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
CID 118982942
4-(5,5-Dimethylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
CID 121380503
4-Butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
CID 139421709
3-(2-Methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)propan-1-amine
CID 141782778

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The IUPAC name of 2-methylidene-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole (CID 158845487) is 2-methylidene-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole.
What is the SMILES notation for 2-methylidene-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The canonical SMILES for 2-methylidene-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole is C=C1NC2CSC(C(C)C)C2N1.
What is the InChIKey of 2-methylidene-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The InChIKey is WSEGDIXSIKVKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-5(2)9-8-7(4-12-9)10-6(3)11-8/h5,7-11H,3-4H2,1-2H3.
What are the key properties of 2-methylidene-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
2-methylidene-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole has a molecular weight of 184.31 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole is sourced from PubChem (CID 158845487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).