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

C10H8F3N3S2 — CID 60876558

IUPAC4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
SMILESCc1nnc(Sc2ccc(N)c(C(F)(F)F)c2)s1
InChIInChI=1S/C10H8F3N3S2/c1-5-15-16-9(17-5)18-6-2-3-8(14)7(4-6)10(11,12)13/h2-4H,14H2,1H3
InChIKeyMMFZIAGMHMYMJI-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.60
Rot. Bonds2

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

4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline (PubChem CID 60876558) has the molecular formula C10H8F3N3S2 and a molecular weight of 291.32 g/mol. Its IUPAC name is 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
PubChem CID60876558
Molecular FormulaC10H8F3N3S2
Molecular Weight291.32 g/mol
Exact Mass291.01
IUPAC Name4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
SMILESCc1nnc(Sc2ccc(N)c(C(F)(F)F)c2)s1
InChIInChI=1S/C10H8F3N3S2/c1-5-15-16-9(17-5)18-6-2-3-8(14)7(4-6)10(11,12)13/h2-4H,14H2,1H3
InChIKeyMMFZIAGMHMYMJI-UHFFFAOYSA-N
XLogP3.60
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 47003119
4-(1,3,4-Thiadiazol-2-ylsulfanyl)-2-(trifluoromethyl)aniline
CID 28401686
4-Thiophen-2-ylsulfanyl-2-(trifluoromethyl)aniline
CID 28602791
3,3,3-trifluoro-N-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propanamide
CID 53585436
4-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline
CID 54935339
2-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-(trifluoromethyl)aniline
CID 55021329
3-(Difluoromethyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 55229662
3-Fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 60876932
4-Fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline
CID 60877509
3,5-Difluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 61015532
4-[(5-Methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
CID 62255239
3-Fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline
CID 63331765

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline (CID 60876558) is 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline is Cc1nnc(Sc2ccc(N)c(C(F)(F)F)c2)s1.
What is the InChIKey of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline?
The InChIKey is MMFZIAGMHMYMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3S2/c1-5-15-16-9(17-5)18-6-2-3-8(14)7(4-6)10(11,12)13/h2-4H,14H2,1H3.
What are the key properties of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline?
4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline has a molecular weight of 291.32 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 60876558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).