6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanoic acid

C12H22N4O2S2 — CID 63739261

IUPAC6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanoic acid
SMILESCNC(C)(CCCCSc1nnc(N(C)C)s1)C(=O)O
InChIInChI=1S/C12H22N4O2S2/c1-12(13-2,9(17)18)7-5-6-8-19-11-15-14-10(20-11)16(3)4/h13H,5-8H2,1-4H3,(H,17,18)
InChIKeyFEUXOCFYSGRIIT-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.93
Rot. Bonds9

About 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanoic acid

6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanoic acid (PubChem CID 63739261) has the molecular formula C12H22N4O2S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanoic acid
PubChem CID63739261
Molecular FormulaC12H22N4O2S2
Molecular Weight318.47 g/mol
Exact Mass318.12
IUPAC Name6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanoic acid
SMILESCNC(C)(CCCCSc1nnc(N(C)C)s1)C(=O)O
InChIInChI=1S/C12H22N4O2S2/c1-12(13-2,9(17)18)7-5-6-8-19-11-15-14-10(20-11)16(3)4/h13H,5-8H2,1-4H3,(H,17,18)
InChIKeyFEUXOCFYSGRIIT-UHFFFAOYSA-N
XLogP1.93
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanoic acid?
The IUPAC name of 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanoic acid (CID 63739261) is 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanoic acid.
What is the SMILES notation for 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanoic acid?
The canonical SMILES for 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanoic acid is CNC(C)(CCCCSc1nnc(N(C)C)s1)C(=O)O.
What is the InChIKey of 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanoic acid?
The InChIKey is FEUXOCFYSGRIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S2/c1-12(13-2,9(17)18)7-5-6-8-19-11-15-14-10(20-11)16(3)4/h13H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanoic acid?
6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanoic acid has a molecular weight of 318.47 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanoic acid is sourced from PubChem (CID 63739261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).