2-methylpropyl N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamate

C15H19N3O3S2 — CID 2201256

IUPAC2-methylpropyl N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamate
SMILESCC(C)COC(=O)Nc1nnc(SCCOc2ccccc2)s1
InChIInChI=1S/C15H19N3O3S2/c1-11(2)10-21-14(19)16-13-17-18-15(23-13)22-9-8-20-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,17,19)
InChIKeyQZNIBTATMGAOIY-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.91
Rot. Bonds8

About 2-methylpropyl N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamate

2-methylpropyl N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 2201256) has the molecular formula C15H19N3O3S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-methylpropyl N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID2201256
Molecular FormulaC15H19N3O3S2
Molecular Weight353.47 g/mol
Exact Mass353.09
IUPAC Name2-methylpropyl N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamate
SMILESCC(C)COC(=O)Nc1nnc(SCCOc2ccccc2)s1
InChIInChI=1S/C15H19N3O3S2/c1-11(2)10-21-14(19)16-13-17-18-15(23-13)22-9-8-20-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,17,19)
InChIKeyQZNIBTATMGAOIY-UHFFFAOYSA-N
XLogP3.91
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamate (CID 2201256) is 2-methylpropyl N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamate is CC(C)COC(=O)Nc1nnc(SCCOc2ccccc2)s1.
What is the InChIKey of 2-methylpropyl N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is QZNIBTATMGAOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S2/c1-11(2)10-21-14(19)16-13-17-18-15(23-13)22-9-8-20-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,17,19).
What are the key properties of 2-methylpropyl N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamate?
2-methylpropyl N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 353.47 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 2201256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).