5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine

C12H12F3N3OS2 — CID 48915004

IUPAC5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1cccc(CSc2nnc(NCC(F)(F)F)s2)c1
InChIInChI=1S/C12H12F3N3OS2/c1-19-9-4-2-3-8(5-9)6-20-11-18-17-10(21-11)16-7-12(13,14)15/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyAHAPRFWEJGAVIF-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.81
Rot. Bonds6

About 5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine

5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 48915004) has the molecular formula C12H12F3N3OS2 and a molecular weight of 335.38 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
PubChem CID48915004
Molecular FormulaC12H12F3N3OS2
Molecular Weight335.38 g/mol
Exact Mass335.04
IUPAC Name5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1cccc(CSc2nnc(NCC(F)(F)F)s2)c1
InChIInChI=1S/C12H12F3N3OS2/c1-19-9-4-2-3-8(5-9)6-20-11-18-17-10(21-11)16-7-12(13,14)15/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyAHAPRFWEJGAVIF-UHFFFAOYSA-N
XLogP3.81
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

5-[(3-methoxyphenyl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 17445210
[4-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005089
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 4081988
2-bromo-N-[5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42805522
N,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine
CID 72735470
5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 47066323
N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 42805440
methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4810929
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 4163720
5-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 83380839
5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 60605128
5-benzylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 4819058

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine (CID 48915004) is 5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine is COc1cccc(CSc2nnc(NCC(F)(F)F)s2)c1.
What is the InChIKey of 5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is AHAPRFWEJGAVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS2/c1-19-9-4-2-3-8(5-9)6-20-11-18-17-10(21-11)16-7-12(13,14)15/h2-5H,6-7H2,1H3,(H,16,17).
What are the key properties of 5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 335.38 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 48915004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).