3-(2-pyrimidin-2-ylsulfanylanilino)propane-1,2-diol

C13H15N3O2S — CID 168596269

IUPAC3-(2-pyrimidin-2-ylsulfanylanilino)propane-1,2-diol
SMILESOCC(O)CNc1ccccc1Sc1ncccn1
InChIInChI=1S/C13H15N3O2S/c17-9-10(18)8-16-11-4-1-2-5-12(11)19-13-14-6-3-7-15-13/h1-7,10,16-18H,8-9H2
InChIKeyUBTVOKSRGQFIKZ-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.39
Rot. Bonds6

About 3-(2-pyrimidin-2-ylsulfanylanilino)propane-1,2-diol

3-(2-pyrimidin-2-ylsulfanylanilino)propane-1,2-diol (PubChem CID 168596269) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-(2-pyrimidin-2-ylsulfanylanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(2-pyrimidin-2-ylsulfanylanilino)propane-1,2-diol
PubChem CID168596269
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-(2-pyrimidin-2-ylsulfanylanilino)propane-1,2-diol
SMILESOCC(O)CNc1ccccc1Sc1ncccn1
InChIInChI=1S/C13H15N3O2S/c17-9-10(18)8-16-11-4-1-2-5-12(11)19-13-14-6-3-7-15-13/h1-7,10,16-18H,8-9H2
InChIKeyUBTVOKSRGQFIKZ-UHFFFAOYSA-N
XLogP1.39
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]propane-1,2-diol
CID 168597558
3-[(2-nitro-3-pyridinyl)amino]propane-1,2-diol
CID 115871237
3-(naphthalen-1-ylamino)propane-1,2-diol
CID 3017963
N-[2-(2,3-dihydroxypropylamino)phenyl]acetamide
CID 168596792
3-[(2-methyl-2-pyridin-2-ylpropyl)amino]propane-1,2-diol
CID 115122517
3-(2-butoxyanilino)propane-1,2-diol
CID 168594733
3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol
CID 168595032
(2S)-3-(2,3-dichloroanilino)propane-1,2-diol
CID 61143030
3-(1-benzothiophen-3-ylamino)propane-1,2-diol
CID 115121939
3-[2-(3-hydroxypentan-3-yl)anilino]propane-1,2-diol
CID 168596692
3-[2-(difluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66177121
3-[[3-(trifluoromethyl)-2-pyridinyl]amino]propane-1,2-diol
CID 66177550

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrimidin-2-ylsulfanylanilino)propane-1,2-diol?
The IUPAC name of 3-(2-pyrimidin-2-ylsulfanylanilino)propane-1,2-diol (CID 168596269) is 3-(2-pyrimidin-2-ylsulfanylanilino)propane-1,2-diol.
What is the SMILES notation for 3-(2-pyrimidin-2-ylsulfanylanilino)propane-1,2-diol?
The canonical SMILES for 3-(2-pyrimidin-2-ylsulfanylanilino)propane-1,2-diol is OCC(O)CNc1ccccc1Sc1ncccn1.
What is the InChIKey of 3-(2-pyrimidin-2-ylsulfanylanilino)propane-1,2-diol?
The InChIKey is UBTVOKSRGQFIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c17-9-10(18)8-16-11-4-1-2-5-12(11)19-13-14-6-3-7-15-13/h1-7,10,16-18H,8-9H2.
What are the key properties of 3-(2-pyrimidin-2-ylsulfanylanilino)propane-1,2-diol?
3-(2-pyrimidin-2-ylsulfanylanilino)propane-1,2-diol has a molecular weight of 277.35 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrimidin-2-ylsulfanylanilino)propane-1,2-diol is sourced from PubChem (CID 168596269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).