prop-2-enyl 5-butylsulfanyl-2-(dimethylcarbamoylimino)-1,3,4-thiadiazole-3-carboxylate

C13H20N4O3S2 — CID 54192353

IUPACprop-2-enyl 5-butylsulfanyl-2-(dimethylcarbamoylimino)-1,3,4-thiadiazole-3-carboxylate
SMILESC=CCOC(=O)n1nc(SCCCC)sc1=NC(=O)N(C)C
InChIInChI=1S/C13H20N4O3S2/c1-5-7-9-21-12-15-17(13(19)20-8-6-2)11(22-12)14-10(18)16(3)4/h6H,2,5,7-9H2,1,3-4H3
InChIKeyPJKFBNHWQKHLJN-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.59
Rot. Bonds6

About prop-2-enyl 5-butylsulfanyl-2-(dimethylcarbamoylimino)-1,3,4-thiadiazole-3-carboxylate

prop-2-enyl 5-butylsulfanyl-2-(dimethylcarbamoylimino)-1,3,4-thiadiazole-3-carboxylate (PubChem CID 54192353) has the molecular formula C13H20N4O3S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is prop-2-enyl 5-butylsulfanyl-2-(dimethylcarbamoylimino)-1,3,4-thiadiazole-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-butylsulfanyl-2-(dimethylcarbamoylimino)-1,3,4-thiadiazole-3-carboxylate
PubChem CID54192353
Molecular FormulaC13H20N4O3S2
Molecular Weight344.46 g/mol
Exact Mass344.10
IUPAC Nameprop-2-enyl 5-butylsulfanyl-2-(dimethylcarbamoylimino)-1,3,4-thiadiazole-3-carboxylate
SMILESC=CCOC(=O)n1nc(SCCCC)sc1=NC(=O)N(C)C
InChIInChI=1S/C13H20N4O3S2/c1-5-7-9-21-12-15-17(13(19)20-8-6-2)11(22-12)14-10(18)16(3)4/h6H,2,5,7-9H2,1,3-4H3
InChIKeyPJKFBNHWQKHLJN-UHFFFAOYSA-N
XLogP2.59
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-butylsulfanyl-2-(dimethylcarbamoylimino)-1,3,4-thiadiazole-3-carboxylate?
The IUPAC name of prop-2-enyl 5-butylsulfanyl-2-(dimethylcarbamoylimino)-1,3,4-thiadiazole-3-carboxylate (CID 54192353) is prop-2-enyl 5-butylsulfanyl-2-(dimethylcarbamoylimino)-1,3,4-thiadiazole-3-carboxylate.
What is the SMILES notation for prop-2-enyl 5-butylsulfanyl-2-(dimethylcarbamoylimino)-1,3,4-thiadiazole-3-carboxylate?
The canonical SMILES for prop-2-enyl 5-butylsulfanyl-2-(dimethylcarbamoylimino)-1,3,4-thiadiazole-3-carboxylate is C=CCOC(=O)n1nc(SCCCC)sc1=NC(=O)N(C)C.
What is the InChIKey of prop-2-enyl 5-butylsulfanyl-2-(dimethylcarbamoylimino)-1,3,4-thiadiazole-3-carboxylate?
The InChIKey is PJKFBNHWQKHLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S2/c1-5-7-9-21-12-15-17(13(19)20-8-6-2)11(22-12)14-10(18)16(3)4/h6H,2,5,7-9H2,1,3-4H3.
What are the key properties of prop-2-enyl 5-butylsulfanyl-2-(dimethylcarbamoylimino)-1,3,4-thiadiazole-3-carboxylate?
prop-2-enyl 5-butylsulfanyl-2-(dimethylcarbamoylimino)-1,3,4-thiadiazole-3-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-butylsulfanyl-2-(dimethylcarbamoylimino)-1,3,4-thiadiazole-3-carboxylate is sourced from PubChem (CID 54192353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).