N-(2,1,3-benzothiadiazol-5-ylsulfanyl)-4-(trifluoromethyl)aniline

C13H8F3N3S2 — CID 142848085

IUPACN-(2,1,3-benzothiadiazol-5-ylsulfanyl)-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NSc2ccc3nsnc3c2)cc1
InChIInChI=1S/C13H8F3N3S2/c14-13(15,16)8-1-3-9(4-2-8)17-20-10-5-6-11-12(7-10)19-21-18-11/h1-7,17H
InChIKeyYGDNPRHUKSMJTN-UHFFFAOYSA-N
MW327.36 g/mol
LogP4.83
Rot. Bonds3

About N-(2,1,3-benzothiadiazol-5-ylsulfanyl)-4-(trifluoromethyl)aniline

N-(2,1,3-benzothiadiazol-5-ylsulfanyl)-4-(trifluoromethyl)aniline (PubChem CID 142848085) has the molecular formula C13H8F3N3S2 and a molecular weight of 327.36 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-ylsulfanyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-ylsulfanyl)-4-(trifluoromethyl)aniline
PubChem CID142848085
Molecular FormulaC13H8F3N3S2
Molecular Weight327.36 g/mol
Exact Mass327.01
IUPAC NameN-(2,1,3-benzothiadiazol-5-ylsulfanyl)-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NSc2ccc3nsnc3c2)cc1
InChIInChI=1S/C13H8F3N3S2/c14-13(15,16)8-1-3-9(4-2-8)17-20-10-5-6-11-12(7-10)19-21-18-11/h1-7,17H
InChIKeyYGDNPRHUKSMJTN-UHFFFAOYSA-N
XLogP4.83
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-ylsulfanyl)-4-(trifluoromethyl)aniline?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-ylsulfanyl)-4-(trifluoromethyl)aniline (CID 142848085) is N-(2,1,3-benzothiadiazol-5-ylsulfanyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-ylsulfanyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-ylsulfanyl)-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(NSc2ccc3nsnc3c2)cc1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-ylsulfanyl)-4-(trifluoromethyl)aniline?
The InChIKey is YGDNPRHUKSMJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3S2/c14-13(15,16)8-1-3-9(4-2-8)17-20-10-5-6-11-12(7-10)19-21-18-11/h1-7,17H.
What are the key properties of N-(2,1,3-benzothiadiazol-5-ylsulfanyl)-4-(trifluoromethyl)aniline?
N-(2,1,3-benzothiadiazol-5-ylsulfanyl)-4-(trifluoromethyl)aniline has a molecular weight of 327.36 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-ylsulfanyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 142848085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).