(3aS,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione

C12H18N2O2S2 — CID 98446684

IUPAC(3aS,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESO=S1(=O)C[C@@H]2[C@@H](C1)NC(=S)N2[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C12H18N2O2S2/c15-18(16)5-9-11(6-18)14(12(17)13-9)10-4-7-1-2-8(10)3-7/h7-11H,1-6H2,(H,13,17)/t7-,8-,9+,10+,11+/m0/s1
InChIKeyKJDKRDSDHXICOQ-FBDQPXRJSA-N
MW286.42 g/mol
LogP0.53
Rot. Bonds1

About (3aS,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione

(3aS,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (PubChem CID 98446684) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (3aS,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aS,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
PubChem CID98446684
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name(3aS,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESO=S1(=O)C[C@@H]2[C@@H](C1)NC(=S)N2[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C12H18N2O2S2/c15-18(16)5-9-11(6-18)14(12(17)13-9)10-4-7-1-2-8(10)3-7/h7-11H,1-6H2,(H,13,17)/t7-,8-,9+,10+,11+/m0/s1
InChIKeyKJDKRDSDHXICOQ-FBDQPXRJSA-N
XLogP0.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(bicyclo[2.2.1]heptan-2-yl)tetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide
CID 17592290
(3aS,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 41130855
(3aS,6aR)-3-[(1R,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 41130857
3-(2-Bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
CID 71903113
(3aS,6aR)-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 98216260
(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
(3aR,6aR)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 98446681
(3aR,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 98446682
(3aS,6aR)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 98446683
3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 98785443
3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 98785444
3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 98785445

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The IUPAC name of (3aS,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (CID 98446684) is (3aS,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aS,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aS,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is O=S1(=O)C[C@@H]2[C@@H](C1)NC(=S)N2[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (3aS,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The InChIKey is KJDKRDSDHXICOQ-FBDQPXRJSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c15-18(16)5-9-11(6-18)14(12(17)13-9)10-4-7-1-2-8(10)3-7/h7-11H,1-6H2,(H,13,17)/t7-,8-,9+,10+,11+/m0/s1.
What are the key properties of (3aS,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
(3aS,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione has a molecular weight of 286.42 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 98446684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).