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

C9H8IN3S2 — CID 66082760

IUPAC5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
SMILESCc1nnc(Sc2ccc(I)cc2N)s1
InChIInChI=1S/C9H8IN3S2/c1-5-12-13-9(14-5)15-8-3-2-6(10)4-7(8)11/h2-4H,11H2,1H3
InChIKeyXONIIOYXKQUSSC-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.18
Rot. Bonds2

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

5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline (PubChem CID 66082760) has the molecular formula C9H8IN3S2 and a molecular weight of 349.22 g/mol. Its IUPAC name is 5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline.

Molecular Properties

Compound Name5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
PubChem CID66082760
Molecular FormulaC9H8IN3S2
Molecular Weight349.22 g/mol
Exact Mass348.92
IUPAC Name5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
SMILESCc1nnc(Sc2ccc(I)cc2N)s1
InChIInChI=1S/C9H8IN3S2/c1-5-12-13-9(14-5)15-8-3-2-6(10)4-7(8)11/h2-4H,11H2,1H3
InChIKeyXONIIOYXKQUSSC-UHFFFAOYSA-N
XLogP3.18
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The IUPAC name of 5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline (CID 66082760) is 5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline.
What is the SMILES notation for 5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The canonical SMILES for 5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline is Cc1nnc(Sc2ccc(I)cc2N)s1.
What is the InChIKey of 5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The InChIKey is XONIIOYXKQUSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3S2/c1-5-12-13-9(14-5)15-8-3-2-6(10)4-7(8)11/h2-4H,11H2,1H3.
What are the key properties of 5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline has a molecular weight of 349.22 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline is sourced from PubChem (CID 66082760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).