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

C11H13N3S2 — CID 65275239

IUPAC4-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline
SMILESCCCc1nsc(Sc2ccc(N)cc2)n1
InChIInChI=1S/C11H13N3S2/c1-2-3-10-13-11(16-14-10)15-9-6-4-8(12)5-7-9/h4-7H,2-3,12H2,1H3
InChIKeyVHMMVQMFYREBIZ-UHFFFAOYSA-N
MW251.38 g/mol
LogP3.22
Rot. Bonds4

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

4-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline (PubChem CID 65275239) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 4-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline.

Molecular Properties

Compound Name4-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline
PubChem CID65275239
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name4-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline
SMILESCCCc1nsc(Sc2ccc(N)cc2)n1
InChIInChI=1S/C11H13N3S2/c1-2-3-10-13-11(16-14-10)15-9-6-4-8(12)5-7-9/h4-7H,2-3,12H2,1H3
InChIKeyVHMMVQMFYREBIZ-UHFFFAOYSA-N
XLogP3.22
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 53.22
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 4-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline?
The IUPAC name of 4-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline (CID 65275239) is 4-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline.
What is the SMILES notation for 4-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline?
The canonical SMILES for 4-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline is CCCc1nsc(Sc2ccc(N)cc2)n1.
What is the InChIKey of 4-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline?
The InChIKey is VHMMVQMFYREBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c1-2-3-10-13-11(16-14-10)15-9-6-4-8(12)5-7-9/h4-7H,2-3,12H2,1H3.
What are the key properties of 4-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline?
4-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline has a molecular weight of 251.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline is sourced from PubChem (CID 65275239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).