3-(6-aminohexyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione

C11H21N3O2S2 — CID 43828130

IUPAC3-(6-aminohexyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESNCCCCCCN1C(=S)NC2CS(=O)(=O)CC21
InChIInChI=1S/C11H21N3O2S2/c12-5-3-1-2-4-6-14-10-8-18(15,16)7-9(10)13-11(14)17/h9-10H,1-8,12H2,(H,13,17)
InChIKeyJMHBJMNETSHSIF-UHFFFAOYSA-N
MW291.44 g/mol
LogP-0.14
Rot. Bonds6

About 3-(6-aminohexyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione

3-(6-aminohexyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (PubChem CID 43828130) has the molecular formula C11H21N3O2S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-(6-aminohexyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name3-(6-aminohexyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
PubChem CID43828130
Molecular FormulaC11H21N3O2S2
Molecular Weight291.44 g/mol
Exact Mass291.11
IUPAC Name3-(6-aminohexyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESNCCCCCCN1C(=S)NC2CS(=O)(=O)CC21
InChIInChI=1S/C11H21N3O2S2/c12-5-3-1-2-4-6-14-10-8-18(15,16)7-9(10)13-11(14)17/h9-10H,1-8,12H2,(H,13,17)
InChIKeyJMHBJMNETSHSIF-UHFFFAOYSA-N
XLogP-0.14
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(6-aminohexyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione with MolForge

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Related Compounds

(3aR,6aS)-5,5-dioxo-3-pentyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 7138828
3-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 3832144
(3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022703
(3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 99977377
(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 41024921
(3aS,6aS)-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2-thione
CID 7138807
(3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022702
7-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)heptan-1-amine
CID 102884168
5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pentan-1-amine
CID 102882862
(3aS,6aR)-3-(5-chloro-2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022685
(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022698
4-methyl-1,1,6,6-tetraoxo-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazine-3-thione
CID 16641896

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminohexyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The IUPAC name of 3-(6-aminohexyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (CID 43828130) is 3-(6-aminohexyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for 3-(6-aminohexyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The canonical SMILES for 3-(6-aminohexyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is NCCCCCCN1C(=S)NC2CS(=O)(=O)CC21.
What is the InChIKey of 3-(6-aminohexyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The InChIKey is JMHBJMNETSHSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S2/c12-5-3-1-2-4-6-14-10-8-18(15,16)7-9(10)13-11(14)17/h9-10H,1-8,12H2,(H,13,17).
What are the key properties of 3-(6-aminohexyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
3-(6-aminohexyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione has a molecular weight of 291.44 g/mol, XLogP of -0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminohexyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 43828130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).