[2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine

C13H17N3OS2 — CID 60877518

IUPAC[2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine
SMILESCc1nnc(SCCCOc2ccccc2CN)s1
InChIInChI=1S/C13H17N3OS2/c1-10-15-16-13(19-10)18-8-4-7-17-12-6-3-2-5-11(12)9-14/h2-3,5-6H,4,7-9,14H2,1H3
InChIKeyVBCOJJHPCVYWEF-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.87
Rot. Bonds7

About [2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine

[2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine (PubChem CID 60877518) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is [2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine
PubChem CID60877518
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name[2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine
SMILESCc1nnc(SCCCOc2ccccc2CN)s1
InChIInChI=1S/C13H17N3OS2/c1-10-15-16-13(19-10)18-8-4-7-17-12-6-3-2-5-11(12)9-14/h2-3,5-6H,4,7-9,14H2,1H3
InChIKeyVBCOJJHPCVYWEF-UHFFFAOYSA-N
XLogP2.87
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.87
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

[2-[3-(1,3-thiazol-2-ylsulfanyl)propoxy]phenyl]methanamine
CID 61220655
[2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine
CID 61243254
[2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine
CID 43529834
[2-(3-ethylsulfanylpropoxy)phenyl]methanamine
CID 43530019
[2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine
CID 61385307
5-(3-naphthalen-1-yloxypropylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 71889321
[2-[3-(3-methylbutan-2-ylsulfanyl)propoxy]phenyl]methanamine
CID 107752271
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
[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanamine
CID 104559788
[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-pyridinyl]hydrazine
CID 62465954
[2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]phenyl]methanamine
CID 61225953

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine?
The IUPAC name of [2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine (CID 60877518) is [2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine.
What is the SMILES notation for [2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine?
The canonical SMILES for [2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine is Cc1nnc(SCCCOc2ccccc2CN)s1.
What is the InChIKey of [2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine?
The InChIKey is VBCOJJHPCVYWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-10-15-16-13(19-10)18-8-4-7-17-12-6-3-2-5-11(12)9-14/h2-3,5-6H,4,7-9,14H2,1H3.
What are the key properties of [2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine?
[2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine has a molecular weight of 295.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine is sourced from PubChem (CID 60877518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).