5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine

C12H13F2N3OS2 — CID 24604318

IUPAC5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(SCc2ccccc2OC(F)F)s1
InChIInChI=1S/C12H13F2N3OS2/c1-2-15-11-16-17-12(20-11)19-7-8-5-3-4-6-9(8)18-10(13)14/h3-6,10H,2,7H2,1H3,(H,15,16)
InChIKeyBHZYRVVFZZGACO-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.86
Rot. Bonds7

About 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine

5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 24604318) has the molecular formula C12H13F2N3OS2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID24604318
Molecular FormulaC12H13F2N3OS2
Molecular Weight317.39 g/mol
Exact Mass317.05
IUPAC Name5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(SCc2ccccc2OC(F)F)s1
InChIInChI=1S/C12H13F2N3OS2/c1-2-15-11-16-17-12(20-11)19-7-8-5-3-4-6-9(8)18-10(13)14/h3-6,10H,2,7H2,1H3,(H,15,16)
InChIKeyBHZYRVVFZZGACO-UHFFFAOYSA-N
XLogP3.86
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-(difluoromethoxy)phenyl]methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 103933926
(2S)-N-[2-(difluoromethoxy)phenyl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993580
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 4270226
N-ethyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 119041711
5-[(6-chloro-2-pyridinyl)methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 119042084
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 41457712
5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 41457859
(2S)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 40799457
2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 3550353
N-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826573
(2S)-N-[2-(difluoromethoxy)phenyl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8940019
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide
CID 18864548

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine (CID 24604318) is 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine is CCNc1nnc(SCc2ccccc2OC(F)F)s1.
What is the InChIKey of 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is BHZYRVVFZZGACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3OS2/c1-2-15-11-16-17-12(20-11)19-7-8-5-3-4-6-9(8)18-10(13)14/h3-6,10H,2,7H2,1H3,(H,15,16).
What are the key properties of 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 317.39 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 24604318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).