(3aS,4S,6aR)-4-[5-(ethylamino)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C13H23N3OS — CID 121402951

IUPAC(3aS,4S,6aR)-4-[5-(ethylamino)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESC=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCC
InChIInChI=1S/C13H23N3OS/c1-3-14-9(2)6-4-5-7-11-12-10(8-18-11)15-13(17)16-12/h10-12,14H,2-8H2,1H3,(H2,15,16,17)/t10-,11-,12-/m0/s1
InChIKeyUPMYLJBBKWBGGH-SRVKXCTJSA-N
MW269.41 g/mol
LogP1.84
Rot. Bonds7

About (3aS,4S,6aR)-4-[5-(ethylamino)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

(3aS,4S,6aR)-4-[5-(ethylamino)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 121402951) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-[5-(ethylamino)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-[5-(ethylamino)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID121402951
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name(3aS,4S,6aR)-4-[5-(ethylamino)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESC=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCC
InChIInChI=1S/C13H23N3OS/c1-3-14-9(2)6-4-5-7-11-12-10(8-18-11)15-13(17)16-12/h10-12,14H,2-8H2,1H3,(H2,15,16,17)/t10-,11-,12-/m0/s1
InChIKeyUPMYLJBBKWBGGH-SRVKXCTJSA-N
XLogP1.84
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-[5-(ethylamino)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,4S,6aR)-4-[5-(ethylamino)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 121402951) is (3aS,4S,6aR)-4-[5-(ethylamino)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,4S,6aR)-4-[5-(ethylamino)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,4S,6aR)-4-[5-(ethylamino)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is C=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCC.
What is the InChIKey of (3aS,4S,6aR)-4-[5-(ethylamino)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is UPMYLJBBKWBGGH-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-3-14-9(2)6-4-5-7-11-12-10(8-18-11)15-13(17)16-12/h10-12,14H,2-8H2,1H3,(H2,15,16,17)/t10-,11-,12-/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-[5-(ethylamino)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
(3aS,4S,6aR)-4-[5-(ethylamino)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 269.41 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-[5-(ethylamino)hex-5-enyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 121402951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).