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

C13H17N3O2S2 — CID 41457712

IUPAC(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
SMILESCCNc1nnc(SC[C@@H](O)COc2ccccc2)s1
InChIInChI=1S/C13H17N3O2S2/c1-2-14-12-15-16-13(20-12)19-9-10(17)8-18-11-6-4-3-5-7-11/h3-7,10,17H,2,8-9H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyDHXFBIUUYUBNSE-JTQLQIEISA-N
MW311.43 g/mol
LogP2.50
Rot. Bonds8

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

(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol (PubChem CID 41457712) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
PubChem CID41457712
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
SMILESCCNc1nnc(SC[C@@H](O)COc2ccccc2)s1
InChIInChI=1S/C13H17N3O2S2/c1-2-14-12-15-16-13(20-12)19-9-10(17)8-18-11-6-4-3-5-7-11/h3-7,10,17H,2,8-9H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyDHXFBIUUYUBNSE-JTQLQIEISA-N
XLogP2.50
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methoxyphenoxy)propan-2-ol
CID 30661617
(2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 39972630
1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 55436720
1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol
CID 24574051
1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 51223216
1-(4-fluorophenoxy)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 17483221
1-[4-[3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 46634236
1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
CID 110879373
1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol
CID 85456397
1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
CID 47148653
4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile
CID 110885224
1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one
CID 24661190

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol (CID 41457712) is (2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol is CCNc1nnc(SC[C@@H](O)COc2ccccc2)s1.
What is the InChIKey of (2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol?
The InChIKey is DHXFBIUUYUBNSE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-2-14-12-15-16-13(20-12)19-9-10(17)8-18-11-6-4-3-5-7-11/h3-7,10,17H,2,8-9H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol?
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol has a molecular weight of 311.43 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol is sourced from PubChem (CID 41457712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).