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

C10H18N2O2S2 — CID 7138828

IUPAC(3aR,6aS)-5,5-dioxo-3-pentyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESCCCCCN1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C10H18N2O2S2/c1-2-3-4-5-12-9-7-16(13,14)6-8(9)11-10(12)15/h8-9H,2-7H2,1H3,(H,11,15)/t8-,9+/m1/s1
InChIKeyKOORGPLNUFNQLD-BDAKNGLRSA-N
MW262.40 g/mol
LogP0.53
Rot. Bonds4

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

(3aR,6aS)-5,5-dioxo-3-pentyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (PubChem CID 7138828) has the molecular formula C10H18N2O2S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is (3aR,6aS)-5,5-dioxo-3-pentyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aR,6aS)-5,5-dioxo-3-pentyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
PubChem CID7138828
Molecular FormulaC10H18N2O2S2
Molecular Weight262.40 g/mol
Exact Mass262.08
IUPAC Name(3aR,6aS)-5,5-dioxo-3-pentyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESCCCCCN1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C10H18N2O2S2/c1-2-3-4-5-12-9-7-16(13,14)6-8(9)11-10(12)15/h8-9H,2-7H2,1H3,(H,11,15)/t8-,9+/m1/s1
InChIKeyKOORGPLNUFNQLD-BDAKNGLRSA-N
XLogP0.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one
CID 130008289
(3aS,6aR)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 98216261
5-butyl-1,2,3,4,5a,6,8,8a-octahydrothieno[3,4-b][1,4]diazepine 7,7-dioxide
CID 117005469
4-methyl-1,1,6,6-tetraoxo-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazine-3-thione
CID 16641896
(3aR,6aS)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022688
2-cyclopentyl-3-octylimidazolidin-4-one
CID 83260832
6-ethyl-3-methyl-1-pentylpiperazine-2,5-dione
CID 64874269
1-heptyl-5-oxopyrrolidine-2-carboxylic acid
CID 19002593
5-hydroxy-1-pentylpyrrolidin-2-one
CID 14686205
1-pentyl-2-sulfanylideneimidazolidin-4-one
CID 87319308

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5,5-dioxo-3-pentyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The IUPAC name of (3aR,6aS)-5,5-dioxo-3-pentyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (CID 7138828) is (3aR,6aS)-5,5-dioxo-3-pentyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aR,6aS)-5,5-dioxo-3-pentyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aR,6aS)-5,5-dioxo-3-pentyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is CCCCCN1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (3aR,6aS)-5,5-dioxo-3-pentyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The InChIKey is KOORGPLNUFNQLD-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H18N2O2S2/c1-2-3-4-5-12-9-7-16(13,14)6-8(9)11-10(12)15/h8-9H,2-7H2,1H3,(H,11,15)/t8-,9+/m1/s1.
What are the key properties of (3aR,6aS)-5,5-dioxo-3-pentyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
(3aR,6aS)-5,5-dioxo-3-pentyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione has a molecular weight of 262.40 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5,5-dioxo-3-pentyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 7138828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).