(1S)-1-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol

C12H13F2N3OS2 — CID 94189887

IUPAC(1S)-1-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
SMILESCCNc1nnc(SC[C@@H](O)c2cc(F)ccc2F)s1
InChIInChI=1S/C12H13F2N3OS2/c1-2-15-11-16-17-12(20-11)19-6-10(18)8-5-7(13)3-4-9(8)14/h3-5,10,18H,2,6H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyAMJUCUUUHDLHNS-SNVBAGLBSA-N
MW317.39 g/mol
LogP3.07
Rot. Bonds6

About (1S)-1-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol

(1S)-1-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol (PubChem CID 94189887) has the molecular formula C12H13F2N3OS2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (1S)-1-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name(1S)-1-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
PubChem CID94189887
Molecular FormulaC12H13F2N3OS2
Molecular Weight317.39 g/mol
Exact Mass317.05
IUPAC Name(1S)-1-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
SMILESCCNc1nnc(SC[C@@H](O)c2cc(F)ccc2F)s1
InChIInChI=1S/C12H13F2N3OS2/c1-2-15-11-16-17-12(20-11)19-6-10(18)8-5-7(13)3-4-9(8)14/h3-5,10,18H,2,6H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyAMJUCUUUHDLHNS-SNVBAGLBSA-N
XLogP3.07
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-1-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol with MolForge

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Related Compounds

1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
CID 47148653
N-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 51236767
4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile
CID 110885224
1-(2,5-difluorophenyl)-2-(4-fluorophenyl)sulfanylethanol
CID 60980220
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 41457712
1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 55436720
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methoxyphenoxy)propan-2-ol
CID 30661617
(2R)-3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanenitrile
CID 9379597
2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanol
CID 71901728
N-(2,5-difluorophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80617762
N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826482
1-(2,5-difluorophenyl)-2-(methylamino)ethanol
CID 60904118

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol?
The IUPAC name of (1S)-1-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol (CID 94189887) is (1S)-1-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol.
What is the SMILES notation for (1S)-1-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol?
The canonical SMILES for (1S)-1-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol is CCNc1nnc(SC[C@@H](O)c2cc(F)ccc2F)s1.
What is the InChIKey of (1S)-1-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol?
The InChIKey is AMJUCUUUHDLHNS-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13F2N3OS2/c1-2-15-11-16-17-12(20-11)19-6-10(18)8-5-7(13)3-4-9(8)14/h3-5,10,18H,2,6H2,1H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (1S)-1-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol?
(1S)-1-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol has a molecular weight of 317.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol is sourced from PubChem (CID 94189887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).