(3aS,4R,6aR)-4-(5-aminohex-5-enyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one

C12H21N3OS — CID 166866781

IUPAC(3aS,4R,6aR)-4-(5-aminohex-5-enyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
SMILESC=C(N)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@]21C
InChIInChI=1S/C12H21N3OS/c1-8(13)5-3-4-6-10-12(2)9(7-17-10)14-11(16)15-12/h9-10H,1,3-7,13H2,2H3,(H2,14,15,16)/t9-,10+,12-/m0/s1
InChIKeyFDNUQRRMGCVSGI-UMNHJUIQSA-N
MW255.39 g/mol
LogP1.57
Rot. Bonds5

About (3aS,4R,6aR)-4-(5-aminohex-5-enyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one

(3aS,4R,6aR)-4-(5-aminohex-5-enyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one (PubChem CID 166866781) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is (3aS,4R,6aR)-4-(5-aminohex-5-enyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,4R,6aR)-4-(5-aminohex-5-enyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
PubChem CID166866781
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name(3aS,4R,6aR)-4-(5-aminohex-5-enyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
SMILESC=C(N)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@]21C
InChIInChI=1S/C12H21N3OS/c1-8(13)5-3-4-6-10-12(2)9(7-17-10)14-11(16)15-12/h9-10H,1,3-7,13H2,2H3,(H2,14,15,16)/t9-,10+,12-/m0/s1
InChIKeyFDNUQRRMGCVSGI-UMNHJUIQSA-N
XLogP1.57
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.57
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,4R,6aR)-4-(5-aminohex-5-enyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,4R,6aR)-4-(5-aminohex-5-enyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one (CID 166866781) is (3aS,4R,6aR)-4-(5-aminohex-5-enyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,4R,6aR)-4-(5-aminohex-5-enyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,4R,6aR)-4-(5-aminohex-5-enyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one is C=C(N)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@]21C.
What is the InChIKey of (3aS,4R,6aR)-4-(5-aminohex-5-enyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The InChIKey is FDNUQRRMGCVSGI-UMNHJUIQSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-8(13)5-3-4-6-10-12(2)9(7-17-10)14-11(16)15-12/h9-10H,1,3-7,13H2,2H3,(H2,14,15,16)/t9-,10+,12-/m0/s1.
What are the key properties of (3aS,4R,6aR)-4-(5-aminohex-5-enyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
(3aS,4R,6aR)-4-(5-aminohex-5-enyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one has a molecular weight of 255.39 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-4-(5-aminohex-5-enyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 166866781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).