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

C9H7Cl2N3S2 — CID 106891371

IUPAC3,5-dichloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline
SMILESCc1nsc(Sc2c(Cl)cc(N)cc2Cl)n1
InChIInChI=1S/C9H7Cl2N3S2/c1-4-13-9(16-14-4)15-8-6(10)2-5(12)3-7(8)11/h2-3H,12H2,1H3
InChIKeyUOKCGPAESOFOJA-UHFFFAOYSA-N
MW292.22 g/mol
LogP3.89
Rot. Bonds2

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

3,5-dichloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline (PubChem CID 106891371) has the molecular formula C9H7Cl2N3S2 and a molecular weight of 292.22 g/mol. Its IUPAC name is 3,5-dichloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline
PubChem CID106891371
Molecular FormulaC9H7Cl2N3S2
Molecular Weight292.22 g/mol
Exact Mass290.95
IUPAC Name3,5-dichloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline
SMILESCc1nsc(Sc2c(Cl)cc(N)cc2Cl)n1
InChIInChI=1S/C9H7Cl2N3S2/c1-4-13-9(16-14-4)15-8-6(10)2-5(12)3-7(8)11/h2-3H,12H2,1H3
InChIKeyUOKCGPAESOFOJA-UHFFFAOYSA-N
XLogP3.89
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline?
The IUPAC name of 3,5-dichloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline (CID 106891371) is 3,5-dichloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline?
The canonical SMILES for 3,5-dichloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline is Cc1nsc(Sc2c(Cl)cc(N)cc2Cl)n1.
What is the InChIKey of 3,5-dichloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline?
The InChIKey is UOKCGPAESOFOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3S2/c1-4-13-9(16-14-4)15-8-6(10)2-5(12)3-7(8)11/h2-3H,12H2,1H3.
What are the key properties of 3,5-dichloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline?
3,5-dichloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline has a molecular weight of 292.22 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline is sourced from PubChem (CID 106891371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).