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

C12H15N3OS2 — CID 60874843

IUPAC3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]aniline
SMILESCc1nnc(SCCCOc2cccc(N)c2)s1
InChIInChI=1S/C12H15N3OS2/c1-9-14-15-12(18-9)17-7-3-6-16-11-5-2-4-10(13)8-11/h2,4-5,8H,3,6-7,13H2,1H3
InChIKeyNGMBEDZBJAJOQV-UHFFFAOYSA-N
MW281.41 g/mol
LogP2.99
Rot. Bonds6

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

3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]aniline (PubChem CID 60874843) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]aniline.

Molecular Properties

Compound Name3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]aniline
PubChem CID60874843
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC Name3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]aniline
SMILESCc1nnc(SCCCOc2cccc(N)c2)s1
InChIInChI=1S/C12H15N3OS2/c1-9-14-15-12(18-9)17-7-3-6-16-11-5-2-4-10(13)8-11/h2,4-5,8H,3,6-7,13H2,1H3
InChIKeyNGMBEDZBJAJOQV-UHFFFAOYSA-N
XLogP2.99
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]aniline?
The IUPAC name of 3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]aniline (CID 60874843) is 3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]aniline.
What is the SMILES notation for 3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]aniline?
The canonical SMILES for 3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]aniline is Cc1nnc(SCCCOc2cccc(N)c2)s1.
What is the InChIKey of 3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]aniline?
The InChIKey is NGMBEDZBJAJOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS2/c1-9-14-15-12(18-9)17-7-3-6-16-11-5-2-4-10(13)8-11/h2,4-5,8H,3,6-7,13H2,1H3.
What are the key properties of 3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]aniline?
3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]aniline has a molecular weight of 281.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]aniline is sourced from PubChem (CID 60874843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).