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

C14H16FN3O2S2 — CID 976268

IUPAC2-methylpropyl N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCC(C)COC(=O)Nc1nnc(SCc2ccccc2F)s1
InChIInChI=1S/C14H16FN3O2S2/c1-9(2)7-20-13(19)16-12-17-18-14(22-12)21-8-10-5-3-4-6-11(10)15/h3-6,9H,7-8H2,1-2H3,(H,16,17,19)
InChIKeyQBUWVNAUILMAIM-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.17
Rot. Bonds6

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

2-methylpropyl N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 976268) has the molecular formula C14H16FN3O2S2 and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-methylpropyl N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID976268
Molecular FormulaC14H16FN3O2S2
Molecular Weight341.43 g/mol
Exact Mass341.07
IUPAC Name2-methylpropyl N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCC(C)COC(=O)Nc1nnc(SCc2ccccc2F)s1
InChIInChI=1S/C14H16FN3O2S2/c1-9(2)7-20-13(19)16-12-17-18-14(22-12)21-8-10-5-3-4-6-11(10)15/h3-6,9H,7-8H2,1-2H3,(H,16,17,19)
InChIKeyQBUWVNAUILMAIM-UHFFFAOYSA-N
XLogP4.17
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate (CID 976268) is 2-methylpropyl N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate is CC(C)COC(=O)Nc1nnc(SCc2ccccc2F)s1.
What is the InChIKey of 2-methylpropyl N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is QBUWVNAUILMAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S2/c1-9(2)7-20-13(19)16-12-17-18-14(22-12)21-8-10-5-3-4-6-11(10)15/h3-6,9H,7-8H2,1-2H3,(H,16,17,19).
What are the key properties of 2-methylpropyl N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
2-methylpropyl N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 341.43 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 976268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).