4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile

C13H14N4OS2 — CID 110885224

IUPAC4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile
SMILESCCNc1nnc(SCC(O)c2ccc(C#N)cc2)s1
InChIInChI=1S/C13H14N4OS2/c1-2-15-12-16-17-13(20-12)19-8-11(18)10-5-3-9(7-14)4-6-10/h3-6,11,18H,2,8H2,1H3,(H,15,16)
InChIKeyNTIVAEVOEFRAJW-UHFFFAOYSA-N
MW306.42 g/mol
LogP2.67
Rot. Bonds6

About 4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile

4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile (PubChem CID 110885224) has the molecular formula C13H14N4OS2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile
PubChem CID110885224
Molecular FormulaC13H14N4OS2
Molecular Weight306.42 g/mol
Exact Mass306.06
IUPAC Name4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile
SMILESCCNc1nnc(SCC(O)c2ccc(C#N)cc2)s1
InChIInChI=1S/C13H14N4OS2/c1-2-15-12-16-17-13(20-12)19-8-11(18)10-5-3-9(7-14)4-6-10/h3-6,11,18H,2,8H2,1H3,(H,15,16)
InChIKeyNTIVAEVOEFRAJW-UHFFFAOYSA-N
XLogP2.67
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile with MolForge

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Related Compounds

1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
CID 47148653
(2R)-3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanenitrile
CID 9379597
(1S)-1-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
CID 94189887
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 41457712
2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanol
CID 71901728
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methoxyphenoxy)propan-2-ol
CID 30661617
1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
CID 47117509
3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
CID 47288425
3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 9379522
4-[1-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylethyl]benzonitrile
CID 110885206
4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile
CID 110885214
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanol
CID 110879521

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile (CID 110885224) is 4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile is CCNc1nnc(SCC(O)c2ccc(C#N)cc2)s1.
What is the InChIKey of 4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile?
The InChIKey is NTIVAEVOEFRAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS2/c1-2-15-12-16-17-13(20-12)19-8-11(18)10-5-3-9(7-14)4-6-10/h3-6,11,18H,2,8H2,1H3,(H,15,16).
What are the key properties of 4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile?
4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile has a molecular weight of 306.42 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 110885224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).