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

C14H17N3OS2 — CID 7797206

IUPAC5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(SCCOc2cccc(C)c2)s1
InChIInChI=1S/C14H17N3OS2/c1-3-7-15-13-16-17-14(20-13)19-9-8-18-12-6-4-5-11(2)10-12/h3-6,10H,1,7-9H2,2H3,(H,15,16)
InChIKeyZKEGPAHVZCQYQQ-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.62
Rot. Bonds8

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

5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (PubChem CID 7797206) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
PubChem CID7797206
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(SCCOc2cccc(C)c2)s1
InChIInChI=1S/C14H17N3OS2/c1-3-7-15-13-16-17-14(20-13)19-9-8-18-12-6-4-5-11(2)10-12/h3-6,10H,1,7-9H2,2H3,(H,15,16)
InChIKeyZKEGPAHVZCQYQQ-UHFFFAOYSA-N
XLogP3.62
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.62
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-(4-bromophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797450
5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797996
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 7753952
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46639720
2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697645
3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
CID 47288425
5-methyl-N-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine
CID 64914980
N-(2,5-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798293
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide
CID 16549548
1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 51223216
N-[5-[2-(3-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17322002

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (CID 7797206) is 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is C=CCNc1nnc(SCCOc2cccc(C)c2)s1.
What is the InChIKey of 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The InChIKey is ZKEGPAHVZCQYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-3-7-15-13-16-17-14(20-13)19-9-8-18-12-6-4-5-11(2)10-12/h3-6,10H,1,7-9H2,2H3,(H,15,16).
What are the key properties of 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine has a molecular weight of 307.44 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 7797206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).