(3aR,6aS)-6-hex-5-enyl-2-methylidene-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-amine

C12H21N3S — CID 142336264

IUPAC(3aR,6aS)-6-hex-5-enyl-2-methylidene-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-amine
SMILESC=CCCCCC1SC[C@]2(N)NC(=C)N[C@H]12
InChIInChI=1S/C12H21N3S/c1-3-4-5-6-7-10-11-12(13,8-16-10)15-9(2)14-11/h3,10-11,14-15H,1-2,4-8,13H2/t10?,11-,12+/m1/s1
InChIKeyDEZJDFXCTSAMIL-SAIIYOCFSA-N
MW239.39 g/mol
LogP1.54
Rot. Bonds5

About (3aR,6aS)-6-hex-5-enyl-2-methylidene-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-amine

(3aR,6aS)-6-hex-5-enyl-2-methylidene-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-amine (PubChem CID 142336264) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is (3aR,6aS)-6-hex-5-enyl-2-methylidene-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-amine.

Molecular Properties

Compound Name(3aR,6aS)-6-hex-5-enyl-2-methylidene-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-amine
PubChem CID142336264
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name(3aR,6aS)-6-hex-5-enyl-2-methylidene-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-amine
SMILESC=CCCCCC1SC[C@]2(N)NC(=C)N[C@H]12
InChIInChI=1S/C12H21N3S/c1-3-4-5-6-7-10-11-12(13,8-16-10)15-9(2)14-11/h3,10-11,14-15H,1-2,4-8,13H2/t10?,11-,12+/m1/s1
InChIKeyDEZJDFXCTSAMIL-SAIIYOCFSA-N
XLogP1.54
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-6-hex-5-enyl-2-methylidene-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aR)-2-methylidene-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
CID 58855700
2-Methylidene-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
CID 72444974
(4S)-4-hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 89418806
(3aS,4S,6aR)-4-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
CID 118982942
(3aS,4S,6aR)-4-[5-(ethylamino)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 121402951
4-Hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 123369133
4-Butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
CID 139421709
2-Butylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
CID 139472033
3-(2-Methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)propan-1-amine
CID 141782778
4-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butan-1-amine;propane
CID 141987228
4-(5-Aminohex-5-enyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143925181
(6aR)-4-hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;fluoromethane
CID 144280252

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-6-hex-5-enyl-2-methylidene-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-amine?
The IUPAC name of (3aR,6aS)-6-hex-5-enyl-2-methylidene-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-amine (CID 142336264) is (3aR,6aS)-6-hex-5-enyl-2-methylidene-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-amine.
What is the SMILES notation for (3aR,6aS)-6-hex-5-enyl-2-methylidene-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-amine?
The canonical SMILES for (3aR,6aS)-6-hex-5-enyl-2-methylidene-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-amine is C=CCCCCC1SC[C@]2(N)NC(=C)N[C@H]12.
What is the InChIKey of (3aR,6aS)-6-hex-5-enyl-2-methylidene-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-amine?
The InChIKey is DEZJDFXCTSAMIL-SAIIYOCFSA-N. The full InChI is InChI=1S/C12H21N3S/c1-3-4-5-6-7-10-11-12(13,8-16-10)15-9(2)14-11/h3,10-11,14-15H,1-2,4-8,13H2/t10?,11-,12+/m1/s1.
What are the key properties of (3aR,6aS)-6-hex-5-enyl-2-methylidene-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-amine?
(3aR,6aS)-6-hex-5-enyl-2-methylidene-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-amine has a molecular weight of 239.39 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-6-hex-5-enyl-2-methylidene-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-amine is sourced from PubChem (CID 142336264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).