3-(difluoromethyl)-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline

C9H7F2N3S2 — CID 63734135

IUPAC3-(difluoromethyl)-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
SMILESNc1ccc(Sc2nncs2)c(C(F)F)c1
InChIInChI=1S/C9H7F2N3S2/c10-8(11)6-3-5(12)1-2-7(6)16-9-14-13-4-15-9/h1-4,8H,12H2
InChIKeyMOXXMLMFUMIUMT-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.21
Rot. Bonds3

About 3-(difluoromethyl)-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline

3-(difluoromethyl)-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline (PubChem CID 63734135) has the molecular formula C9H7F2N3S2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
PubChem CID63734135
Molecular FormulaC9H7F2N3S2
Molecular Weight259.31 g/mol
Exact Mass259.00
IUPAC Name3-(difluoromethyl)-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
SMILESNc1ccc(Sc2nncs2)c(C(F)F)c1
InChIInChI=1S/C9H7F2N3S2/c10-8(11)6-3-5(12)1-2-7(6)16-9-14-13-4-15-9/h1-4,8H,12H2
InChIKeyMOXXMLMFUMIUMT-UHFFFAOYSA-N
XLogP3.21
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(difluoromethyl)-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3,4-Thiadiazol-2-ylsulfanyl)aniline
CID 23171177
2-(1,3,4-Thiadiazol-2-ylsulfanyl)-5-(trifluoromethyl)aniline
CID 28401684
4-(1,3,4-Thiadiazol-2-ylsulfanyl)-2-(trifluoromethyl)aniline
CID 28401686
3-Fluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 28972797
4-Fluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline
CID 43443957
N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 51118651
4-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline
CID 54935339
4-(1,3,4-Thiadiazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline
CID 54935949
4-Thiophen-2-ylsulfanyl-3-(trifluoromethyl)aniline
CID 54935999
3-(Difluoromethyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 55229662
3,5-Difluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 61015935
3-Fluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline
CID 63331396

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The IUPAC name of 3-(difluoromethyl)-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline (CID 63734135) is 3-(difluoromethyl)-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 3-(difluoromethyl)-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The canonical SMILES for 3-(difluoromethyl)-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline is Nc1ccc(Sc2nncs2)c(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The InChIKey is MOXXMLMFUMIUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3S2/c10-8(11)6-3-5(12)1-2-7(6)16-9-14-13-4-15-9/h1-4,8H,12H2.
What are the key properties of 3-(difluoromethyl)-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
3-(difluoromethyl)-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline has a molecular weight of 259.31 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 63734135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).