5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

C13H13Cl2N3OS2 — CID 7797996

IUPAC5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(SCCOc2c(Cl)cccc2Cl)s1
InChIInChI=1S/C13H13Cl2N3OS2/c1-2-6-16-12-17-18-13(21-12)20-8-7-19-11-9(14)4-3-5-10(11)15/h2-5H,1,6-8H2,(H,16,17)
InChIKeyBOCDJTTUCBAXJJ-UHFFFAOYSA-N
MW362.31 g/mol
LogP4.61
Rot. Bonds8

About 5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (PubChem CID 7797996) has the molecular formula C13H13Cl2N3OS2 and a molecular weight of 362.31 g/mol. Its IUPAC name is 5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
PubChem CID7797996
Molecular FormulaC13H13Cl2N3OS2
Molecular Weight362.31 g/mol
Exact Mass360.99
IUPAC Name5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(SCCOc2c(Cl)cccc2Cl)s1
InChIInChI=1S/C13H13Cl2N3OS2/c1-2-6-16-12-17-18-13(21-12)20-8-7-19-11-9(14)4-3-5-10(11)15/h2-5H,1,6-8H2,(H,16,17)
InChIKeyBOCDJTTUCBAXJJ-UHFFFAOYSA-N
XLogP4.61
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2-phenoxyethylsulfanyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797226
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797206
5-[2-(4-bromophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797450
5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 30043620
1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
CID 47117509
[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005154
5-methylsulfanyl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 83380562
N-naphthalen-1-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 42014805
1-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35357650
5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 18165695
1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 51223216
1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7797236

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (CID 7797996) is 5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is C=CCNc1nnc(SCCOc2c(Cl)cccc2Cl)s1.
What is the InChIKey of 5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The InChIKey is BOCDJTTUCBAXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3OS2/c1-2-6-16-12-17-18-13(21-12)20-8-7-19-11-9(14)4-3-5-10(11)15/h2-5H,1,6-8H2,(H,16,17).
What are the key properties of 5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine has a molecular weight of 362.31 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 7797996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).