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

C10H9F2N3S2 — CID 55229662

IUPAC3-(difluoromethyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
SMILESCc1nnc(Sc2ccc(N)cc2C(F)F)s1
InChIInChI=1S/C10H9F2N3S2/c1-5-14-15-10(16-5)17-8-3-2-6(13)4-7(8)9(11)12/h2-4,9H,13H2,1H3
InChIKeyWRGHEJUWQZLDNL-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.52
Rot. Bonds3

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

3-(difluoromethyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline (PubChem CID 55229662) has the molecular formula C10H9F2N3S2 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
PubChem CID55229662
Molecular FormulaC10H9F2N3S2
Molecular Weight273.33 g/mol
Exact Mass273.02
IUPAC Name3-(difluoromethyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
SMILESCc1nnc(Sc2ccc(N)cc2C(F)F)s1
InChIInChI=1S/C10H9F2N3S2/c1-5-14-15-10(16-5)17-8-3-2-6(13)4-7(8)9(11)12/h2-4,9H,13H2,1H3
InChIKeyWRGHEJUWQZLDNL-UHFFFAOYSA-N
XLogP3.52
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.52
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-(difluoromethyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The IUPAC name of 3-(difluoromethyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline (CID 55229662) is 3-(difluoromethyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline.
What is the SMILES notation for 3-(difluoromethyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The canonical SMILES for 3-(difluoromethyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline is Cc1nnc(Sc2ccc(N)cc2C(F)F)s1.
What is the InChIKey of 3-(difluoromethyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The InChIKey is WRGHEJUWQZLDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3S2/c1-5-14-15-10(16-5)17-8-3-2-6(13)4-7(8)9(11)12/h2-4,9H,13H2,1H3.
What are the key properties of 3-(difluoromethyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
3-(difluoromethyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline has a molecular weight of 273.33 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline is sourced from PubChem (CID 55229662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).