5-[3-(4-chlorophenoxy)propylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine

C13H16ClN3OS2 — CID 24501218

IUPAC5-[3-(4-chlorophenoxy)propylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(SCCCOc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H16ClN3OS2/c1-2-15-12-16-17-13(20-12)19-9-3-8-18-11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyNOFSBHXBQPIHAN-UHFFFAOYSA-N
MW329.88 g/mol
LogP4.18
Rot. Bonds8

About 5-[3-(4-chlorophenoxy)propylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine

5-[3-(4-chlorophenoxy)propylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 24501218) has the molecular formula C13H16ClN3OS2 and a molecular weight of 329.88 g/mol. Its IUPAC name is 5-[3-(4-chlorophenoxy)propylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[3-(4-chlorophenoxy)propylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID24501218
Molecular FormulaC13H16ClN3OS2
Molecular Weight329.88 g/mol
Exact Mass329.04
IUPAC Name5-[3-(4-chlorophenoxy)propylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(SCCCOc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H16ClN3OS2/c1-2-15-12-16-17-13(20-12)19-9-3-8-18-11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyNOFSBHXBQPIHAN-UHFFFAOYSA-N
XLogP4.18
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.88
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 18130788
3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
CID 47288425
1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
CID 47148653
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 3321673
1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene
CID 2283089
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methoxyphenoxy)propan-2-ol
CID 30661617
5-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 119042413
5-[2-(4-bromophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797450
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 47096285
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide
CID 19228203
5-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 33080782
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide
CID 19114647

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenoxy)propylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[3-(4-chlorophenoxy)propylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine (CID 24501218) is 5-[3-(4-chlorophenoxy)propylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[3-(4-chlorophenoxy)propylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[3-(4-chlorophenoxy)propylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine is CCNc1nnc(SCCCOc2ccc(Cl)cc2)s1.
What is the InChIKey of 5-[3-(4-chlorophenoxy)propylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is NOFSBHXBQPIHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS2/c1-2-15-12-16-17-13(20-12)19-9-3-8-18-11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,15,16).
What are the key properties of 5-[3-(4-chlorophenoxy)propylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
5-[3-(4-chlorophenoxy)propylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 329.88 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenoxy)propylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 24501218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).