2-[[5-(5-methylhexan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C11H19N3O2S2 — CID 63927130

IUPAC2-[[5-(5-methylhexan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCC(C)CCC(C)Nc1nnc(SCC(=O)O)s1
InChIInChI=1S/C11H19N3O2S2/c1-7(2)4-5-8(3)12-10-13-14-11(18-10)17-6-9(15)16/h7-8H,4-6H2,1-3H3,(H,12,13)(H,15,16)
InChIKeyCJEJJRWKHUOICX-UHFFFAOYSA-N
MW289.43 g/mol
LogP2.95
Rot. Bonds8

About 2-[[5-(5-methylhexan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(5-methylhexan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 63927130) has the molecular formula C11H19N3O2S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 2-[[5-(5-methylhexan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(5-methylhexan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID63927130
Molecular FormulaC11H19N3O2S2
Molecular Weight289.43 g/mol
Exact Mass289.09
IUPAC Name2-[[5-(5-methylhexan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCC(C)CCC(C)Nc1nnc(SCC(=O)O)s1
InChIInChI=1S/C11H19N3O2S2/c1-7(2)4-5-8(3)12-10-13-14-11(18-10)17-6-9(15)16/h7-8H,4-6H2,1-3H3,(H,12,13)(H,15,16)
InChIKeyCJEJJRWKHUOICX-UHFFFAOYSA-N
XLogP2.95
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(1-methylsulfonylpropan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 64643610
2-[[5-[(1-amino-1-oxopropan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 43545691
2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516262
2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
CID 23006954
N-propan-2-yl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516187
2-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064331
2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285334
2-[[5-[(4-methylpiperazin-1-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 83017713
2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 106097451
2-[[5-(propylsulfamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114805790
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 2385843
2-[[5-[(1-methylpyrrolidin-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 60855445

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-methylhexan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(5-methylhexan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 63927130) is 2-[[5-(5-methylhexan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(5-methylhexan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(5-methylhexan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is CC(C)CCC(C)Nc1nnc(SCC(=O)O)s1.
What is the InChIKey of 2-[[5-(5-methylhexan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is CJEJJRWKHUOICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S2/c1-7(2)4-5-8(3)12-10-13-14-11(18-10)17-6-9(15)16/h7-8H,4-6H2,1-3H3,(H,12,13)(H,15,16).
What are the key properties of 2-[[5-(5-methylhexan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(5-methylhexan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 289.43 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-methylhexan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63927130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).