5-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine

C14H16FN3O2S2 — CID 5167970

IUPAC5-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCCCC2(c3ccc(F)cc3)OCCO2)s1
InChIInChI=1S/C14H16FN3O2S2/c15-11-4-2-10(3-5-11)14(19-7-8-20-14)6-1-9-21-13-18-17-12(16)22-13/h2-5H,1,6-9H2,(H2,16,17)
InChIKeyIETXMNRCPQDTBE-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.03
Rot. Bonds6

About 5-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine

5-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 5167970) has the molecular formula C14H16FN3O2S2 and a molecular weight of 341.43 g/mol. Its IUPAC name is 5-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID5167970
Molecular FormulaC14H16FN3O2S2
Molecular Weight341.43 g/mol
Exact Mass341.07
IUPAC Name5-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCCCC2(c3ccc(F)cc3)OCCO2)s1
InChIInChI=1S/C14H16FN3O2S2/c15-11-4-2-10(3-5-11)14(19-7-8-20-14)6-1-9-21-13-18-17-12(16)22-13/h2-5H,1,6-9H2,(H2,16,17)
InChIKeyIETXMNRCPQDTBE-UHFFFAOYSA-N
XLogP3.03
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Benzyl [(5-amino-1,3,4-thiadiazol-2-yl)thio]acetate
CID 2475399
(4-Fluorophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 2474290
2-[3-[2-(4-Fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 5044550
2,5-Bis[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazole
CID 5175934
(2-Fluorophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 24079229
5-[2-(4-Fluorophenyl)-2-methoxyethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 145880252
5-[(2-Phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 17733404
5-[(2-Methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 43213033
1-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylmethoxypropan-2-ol
CID 47117357
5-[(5-Phenyloxolan-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 155954022

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 5167970) is 5-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(SCCCC2(c3ccc(F)cc3)OCCO2)s1.
What is the InChIKey of 5-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is IETXMNRCPQDTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S2/c15-11-4-2-10(3-5-11)14(19-7-8-20-14)6-1-9-21-13-18-17-12(16)22-13/h2-5H,1,6-9H2,(H2,16,17).
What are the key properties of 5-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 341.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 5167970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).