propan-2-yl 2-[[5-(methylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C9H14N4O3S2 — CID 54338590

IUPACpropan-2-yl 2-[[5-(methylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCNC(=O)Nc1nnc(SCC(=O)OC(C)C)s1
InChIInChI=1S/C9H14N4O3S2/c1-5(2)16-6(14)4-17-9-13-12-8(18-9)11-7(15)10-3/h5H,4H2,1-3H3,(H2,10,11,12,15)
InChIKeyTXHPAWGOZBSFDR-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.33
Rot. Bonds5

About propan-2-yl 2-[[5-(methylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

propan-2-yl 2-[[5-(methylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 54338590) has the molecular formula C9H14N4O3S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is propan-2-yl 2-[[5-(methylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-(methylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID54338590
Molecular FormulaC9H14N4O3S2
Molecular Weight290.37 g/mol
Exact Mass290.05
IUPAC Namepropan-2-yl 2-[[5-(methylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCNC(=O)Nc1nnc(SCC(=O)OC(C)C)s1
InChIInChI=1S/C9H14N4O3S2/c1-5(2)16-6(14)4-17-9-13-12-8(18-9)11-7(15)10-3/h5H,4H2,1-3H3,(H2,10,11,12,15)
InChIKeyTXHPAWGOZBSFDR-UHFFFAOYSA-N
XLogP1.33
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
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propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7274771
ethyl 2-[[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264963
methyl 2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 41017055
ethyl 2-[[5-[[(2R)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264987
methyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7587522
ethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
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methyl 2-[[5-[[(2S)-2-phenylsulfanylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100591935
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385339
methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210507
N-carbamoyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 110186338
2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[5-(methylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[5-(methylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 54338590) is propan-2-yl 2-[[5-(methylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[5-(methylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[5-(methylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CNC(=O)Nc1nnc(SCC(=O)OC(C)C)s1.
What is the InChIKey of propan-2-yl 2-[[5-(methylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is TXHPAWGOZBSFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S2/c1-5(2)16-6(14)4-17-9-13-12-8(18-9)11-7(15)10-3/h5H,4H2,1-3H3,(H2,10,11,12,15).
What are the key properties of propan-2-yl 2-[[5-(methylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
propan-2-yl 2-[[5-(methylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 290.37 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-(methylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 54338590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).