1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol

C13H15N3OS2 — CID 47117509

IUPAC1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
SMILESC=CCNc1nnc(SCC(O)c2ccccc2)s1
InChIInChI=1S/C13H15N3OS2/c1-2-8-14-12-15-16-13(19-12)18-9-11(17)10-6-4-3-5-7-10/h2-7,11,17H,1,8-9H2,(H,14,15)
InChIKeyLKQSSMUSEPLJRB-UHFFFAOYSA-N
MW293.42 g/mol
LogP2.96
Rot. Bonds7

About 1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol

1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol (PubChem CID 47117509) has the molecular formula C13H15N3OS2 and a molecular weight of 293.42 g/mol. Its IUPAC name is 1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
PubChem CID47117509
Molecular FormulaC13H15N3OS2
Molecular Weight293.42 g/mol
Exact Mass293.07
IUPAC Name1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
SMILESC=CCNc1nnc(SCC(O)c2ccccc2)s1
InChIInChI=1S/C13H15N3OS2/c1-2-8-14-12-15-16-13(19-12)18-9-11(17)10-6-4-3-5-7-10/h2-7,11,17H,1,8-9H2,(H,14,15)
InChIKeyLKQSSMUSEPLJRB-UHFFFAOYSA-N
XLogP2.96
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanol
CID 71901728
1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 51223216
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanol
CID 110879521
5-(2-phenoxyethylsulfanyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797226
(2S)-N-cyclopropyl-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8603173
[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005154
1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
CID 47148653
N-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798185
(2S)-N-(ethylcarbamoyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798366
N'-[(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide
CID 8956974
5-methylsulfanyl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 83380562
N-naphthalen-1-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 42014805

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol?
The IUPAC name of 1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol (CID 47117509) is 1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol.
What is the SMILES notation for 1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol?
The canonical SMILES for 1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol is C=CCNc1nnc(SCC(O)c2ccccc2)s1.
What is the InChIKey of 1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol?
The InChIKey is LKQSSMUSEPLJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS2/c1-2-8-14-12-15-16-13(19-12)18-9-11(17)10-6-4-3-5-7-10/h2-7,11,17H,1,8-9H2,(H,14,15).
What are the key properties of 1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol?
1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol has a molecular weight of 293.42 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol is sourced from PubChem (CID 47117509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).