3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-ylidene]amino]-N,N-diethylpropan-1-amine

C12H23N3O2S2 — CID 136769034

IUPAC3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-ylidene]amino]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCC/N=C1/N[C@@H]2CS(=O)(=O)C[C@@H]2S1
InChIInChI=1S/C12H23N3O2S2/c1-3-15(4-2)7-5-6-13-12-14-10-8-19(16,17)9-11(10)18-12/h10-11H,3-9H2,1-2H3,(H,13,14)/t10-,11+/m1/s1
InChIKeyOYHMKDWDQAWHLY-MNOVXSKESA-N
MW305.47 g/mol
LogP0.58
Rot. Bonds6

About 3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-ylidene]amino]-N,N-diethylpropan-1-amine

3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-ylidene]amino]-N,N-diethylpropan-1-amine (PubChem CID 136769034) has the molecular formula C12H23N3O2S2 and a molecular weight of 305.47 g/mol. Its IUPAC name is 3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-ylidene]amino]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-ylidene]amino]-N,N-diethylpropan-1-amine
PubChem CID136769034
Molecular FormulaC12H23N3O2S2
Molecular Weight305.47 g/mol
Exact Mass305.12
IUPAC Name3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-ylidene]amino]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCC/N=C1/N[C@@H]2CS(=O)(=O)C[C@@H]2S1
InChIInChI=1S/C12H23N3O2S2/c1-3-15(4-2)7-5-6-13-12-14-10-8-19(16,17)9-11(10)18-12/h10-11H,3-9H2,1-2H3,(H,13,14)/t10-,11+/m1/s1
InChIKeyOYHMKDWDQAWHLY-MNOVXSKESA-N
XLogP0.58
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-ylidene]amino]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-ylidene]amino]-N,N-diethylpropan-1-amine (CID 136769034) is 3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-ylidene]amino]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-ylidene]amino]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-ylidene]amino]-N,N-diethylpropan-1-amine is CCN(CC)CCC/N=C1/N[C@@H]2CS(=O)(=O)C[C@@H]2S1.
What is the InChIKey of 3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-ylidene]amino]-N,N-diethylpropan-1-amine?
The InChIKey is OYHMKDWDQAWHLY-MNOVXSKESA-N. The full InChI is InChI=1S/C12H23N3O2S2/c1-3-15(4-2)7-5-6-13-12-14-10-8-19(16,17)9-11(10)18-12/h10-11H,3-9H2,1-2H3,(H,13,14)/t10-,11+/m1/s1.
What are the key properties of 3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-ylidene]amino]-N,N-diethylpropan-1-amine?
3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-ylidene]amino]-N,N-diethylpropan-1-amine has a molecular weight of 305.47 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-ylidene]amino]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 136769034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).