2-[[5-[1-(dimethylamino)propan-2-yl-ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C11H20N4O2S2 — CID 103190821

IUPAC2-[[5-[1-(dimethylamino)propan-2-yl-ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCCN(c1nnc(SCC(=O)O)s1)C(C)CN(C)C
InChIInChI=1S/C11H20N4O2S2/c1-5-15(8(2)6-14(3)4)10-12-13-11(19-10)18-7-9(16)17/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyNAHHQFGSLIRIPO-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.49
Rot. Bonds8

About 2-[[5-[1-(dimethylamino)propan-2-yl-ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-[1-(dimethylamino)propan-2-yl-ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 103190821) has the molecular formula C11H20N4O2S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-[[5-[1-(dimethylamino)propan-2-yl-ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[1-(dimethylamino)propan-2-yl-ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID103190821
Molecular FormulaC11H20N4O2S2
Molecular Weight304.44 g/mol
Exact Mass304.10
IUPAC Name2-[[5-[1-(dimethylamino)propan-2-yl-ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCCN(c1nnc(SCC(=O)O)s1)C(C)CN(C)C
InChIInChI=1S/C11H20N4O2S2/c1-5-15(8(2)6-14(3)4)10-12-13-11(19-10)18-7-9(16)17/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyNAHHQFGSLIRIPO-UHFFFAOYSA-N
XLogP1.49
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(dimethylamino)propan-2-yl-ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[1-(dimethylamino)propan-2-yl-ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 103190821) is 2-[[5-[1-(dimethylamino)propan-2-yl-ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[1-(dimethylamino)propan-2-yl-ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[1-(dimethylamino)propan-2-yl-ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is CCN(c1nnc(SCC(=O)O)s1)C(C)CN(C)C.
What is the InChIKey of 2-[[5-[1-(dimethylamino)propan-2-yl-ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is NAHHQFGSLIRIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S2/c1-5-15(8(2)6-14(3)4)10-12-13-11(19-10)18-7-9(16)17/h8H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 2-[[5-[1-(dimethylamino)propan-2-yl-ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[1-(dimethylamino)propan-2-yl-ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 304.44 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(dimethylamino)propan-2-yl-ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 103190821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).