4-(5-aminohex-5-enyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C11H19N3OS — CID 143925181

IUPAC4-(5-aminohex-5-enyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESC=C(N)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C11H19N3OS/c1-7(12)4-2-3-5-9-10-8(6-16-9)13-11(15)14-10/h8-10H,1-6,12H2,(H2,13,14,15)
InChIKeyWPHCSRKELNHHHJ-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.18
Rot. Bonds5

About 4-(5-aminohex-5-enyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

4-(5-aminohex-5-enyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 143925181) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-(5-aminohex-5-enyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name4-(5-aminohex-5-enyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID143925181
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name4-(5-aminohex-5-enyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESC=C(N)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C11H19N3OS/c1-7(12)4-2-3-5-9-10-8(6-16-9)13-11(15)14-10/h8-10H,1-6,12H2,(H2,13,14,15)
InChIKeyWPHCSRKELNHHHJ-UHFFFAOYSA-N
XLogP1.18
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.18
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 4-(5-aminohex-5-enyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 4-(5-aminohex-5-enyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 143925181) is 4-(5-aminohex-5-enyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 4-(5-aminohex-5-enyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 4-(5-aminohex-5-enyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is C=C(N)CCCCC1SCC2NC(=O)NC21.
What is the InChIKey of 4-(5-aminohex-5-enyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is WPHCSRKELNHHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-7(12)4-2-3-5-9-10-8(6-16-9)13-11(15)14-10/h8-10H,1-6,12H2,(H2,13,14,15).
What are the key properties of 4-(5-aminohex-5-enyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
4-(5-aminohex-5-enyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 241.36 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-aminohex-5-enyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 143925181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).