2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine

C13H17N3OS3 — CID 115383238

IUPAC2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine
SMILESCSc1nnc(SCCOc2ccc(CCN)cc2)s1
InChIInChI=1S/C13H17N3OS3/c1-18-12-15-16-13(20-12)19-9-8-17-11-4-2-10(3-5-11)6-7-14/h2-5H,6-9,14H2,1H3
InChIKeyITHWCTKCTCIJCO-UHFFFAOYSA-N
MW327.50 g/mol
LogP2.93
Rot. Bonds8

About 2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine

2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine (PubChem CID 115383238) has the molecular formula C13H17N3OS3 and a molecular weight of 327.50 g/mol. Its IUPAC name is 2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine
PubChem CID115383238
Molecular FormulaC13H17N3OS3
Molecular Weight327.50 g/mol
Exact Mass327.05
IUPAC Name2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine
SMILESCSc1nnc(SCCOc2ccc(CCN)cc2)s1
InChIInChI=1S/C13H17N3OS3/c1-18-12-15-16-13(20-12)19-9-8-17-11-4-2-10(3-5-11)6-7-14/h2-5H,6-9,14H2,1H3
InChIKeyITHWCTKCTCIJCO-UHFFFAOYSA-N
XLogP2.93
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 52.93
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

2-[4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]ethanamine
CID 43530181
2-[4-(2-pyridin-2-ylsulfanylethoxy)phenyl]ethanamine
CID 43530482
2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 47095941
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 47096285
4-[2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 17418416
5-[3-[4-(aminomethyl)phenoxy]propylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63736966
2-[4-[7-[4-(2-aminoethyl)phenoxy]heptoxy]phenyl]ethanamine
CID 138454042
2-(4-propoxyphenyl)ethanamine;hydrochloride
CID 3043938
N-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 4694592
2-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]ethanamine
CID 105350932
2-[4-(3-methylbutoxy)phenyl]ethanamine
CID 16786544
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 3321673

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine?
The IUPAC name of 2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine (CID 115383238) is 2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine?
The canonical SMILES for 2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine is CSc1nnc(SCCOc2ccc(CCN)cc2)s1.
What is the InChIKey of 2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine?
The InChIKey is ITHWCTKCTCIJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS3/c1-18-12-15-16-13(20-12)19-9-8-17-11-4-2-10(3-5-11)6-7-14/h2-5H,6-9,14H2,1H3.
What are the key properties of 2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine?
2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine has a molecular weight of 327.50 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine is sourced from PubChem (CID 115383238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).