3-(2,4-diamino-6-thiophen-3-ylphenyl)propane-1,2-diol

C13H16N2O2S — CID 154493893

IUPAC3-(2,4-diamino-6-thiophen-3-ylphenyl)propane-1,2-diol
SMILESNc1cc(N)c(CC(O)CO)c(-c2ccsc2)c1
InChIInChI=1S/C13H16N2O2S/c14-9-3-11(8-1-2-18-7-8)12(13(15)4-9)5-10(17)6-16/h1-4,7,10,16-17H,5-6,14-15H2
InChIKeyPVOYLSLVLRHVHK-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.48
Rot. Bonds4

About 3-(2,4-diamino-6-thiophen-3-ylphenyl)propane-1,2-diol

3-(2,4-diamino-6-thiophen-3-ylphenyl)propane-1,2-diol (PubChem CID 154493893) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-(2,4-diamino-6-thiophen-3-ylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(2,4-diamino-6-thiophen-3-ylphenyl)propane-1,2-diol
PubChem CID154493893
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-(2,4-diamino-6-thiophen-3-ylphenyl)propane-1,2-diol
SMILESNc1cc(N)c(CC(O)CO)c(-c2ccsc2)c1
InChIInChI=1S/C13H16N2O2S/c14-9-3-11(8-1-2-18-7-8)12(13(15)4-9)5-10(17)6-16/h1-4,7,10,16-17H,5-6,14-15H2
InChIKeyPVOYLSLVLRHVHK-UHFFFAOYSA-N
XLogP1.48
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2,4-diamino-6-(3,5-diaminophenyl)phenyl]propane-1,2-diol
CID 154276954
3-[2,4-diamino-6-(4-ethenylphenyl)phenyl]propane-1,2-diol
CID 154245812
3,5-difluoro-4-thiophen-3-ylaniline
CID 164656773
2-amino-5-thiophen-3-ylphenol;hydrochloride
CID 68526795
3-[4-amino-2-(furan-2-yl)-6-(methylamino)phenyl]propane-1,2-diol
CID 70192819
3-(4-aminophenyl)propane-1,2-diol
CID 130130867
methanamine;3-thiophen-3-ylaniline
CID 144770494
1-(3-amino-5-thiophen-3-ylthiophen-2-yl)ethanone
CID 2808700
4-phenyl-3-thiophen-3-ylphenol
CID 141017100
1-cyclopenta[c]thiopyran-5-ylethanol
CID 174498118
3-propan-2-yloxy-5-thiophen-3-ylaniline
CID 172650308
2-(4-thiophen-3-ylpyrimidin-2-yl)benzene-1,4-diamine
CID 70101336

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diamino-6-thiophen-3-ylphenyl)propane-1,2-diol?
The IUPAC name of 3-(2,4-diamino-6-thiophen-3-ylphenyl)propane-1,2-diol (CID 154493893) is 3-(2,4-diamino-6-thiophen-3-ylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-(2,4-diamino-6-thiophen-3-ylphenyl)propane-1,2-diol?
The canonical SMILES for 3-(2,4-diamino-6-thiophen-3-ylphenyl)propane-1,2-diol is Nc1cc(N)c(CC(O)CO)c(-c2ccsc2)c1.
What is the InChIKey of 3-(2,4-diamino-6-thiophen-3-ylphenyl)propane-1,2-diol?
The InChIKey is PVOYLSLVLRHVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c14-9-3-11(8-1-2-18-7-8)12(13(15)4-9)5-10(17)6-16/h1-4,7,10,16-17H,5-6,14-15H2.
What are the key properties of 3-(2,4-diamino-6-thiophen-3-ylphenyl)propane-1,2-diol?
3-(2,4-diamino-6-thiophen-3-ylphenyl)propane-1,2-diol has a molecular weight of 264.35 g/mol, XLogP of 1.48, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diamino-6-thiophen-3-ylphenyl)propane-1,2-diol is sourced from PubChem (CID 154493893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).