3-(3,4-diamino-5-thiophen-2-ylphenyl)propane-1,2-diol

C13H16N2O2S — CID 70193997

IUPAC3-(3,4-diamino-5-thiophen-2-ylphenyl)propane-1,2-diol
SMILESNc1cc(CC(O)CO)cc(-c2cccs2)c1N
InChIInChI=1S/C13H16N2O2S/c14-11-6-8(4-9(17)7-16)5-10(13(11)15)12-2-1-3-18-12/h1-3,5-6,9,16-17H,4,7,14-15H2
InChIKeyHUKSSBBZNJBSBA-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.48
Rot. Bonds4

About 3-(3,4-diamino-5-thiophen-2-ylphenyl)propane-1,2-diol

3-(3,4-diamino-5-thiophen-2-ylphenyl)propane-1,2-diol (PubChem CID 70193997) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-(3,4-diamino-5-thiophen-2-ylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(3,4-diamino-5-thiophen-2-ylphenyl)propane-1,2-diol
PubChem CID70193997
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-(3,4-diamino-5-thiophen-2-ylphenyl)propane-1,2-diol
SMILESNc1cc(CC(O)CO)cc(-c2cccs2)c1N
InChIInChI=1S/C13H16N2O2S/c14-11-6-8(4-9(17)7-16)5-10(13(11)15)12-2-1-3-18-12/h1-3,5-6,9,16-17H,4,7,14-15H2
InChIKeyHUKSSBBZNJBSBA-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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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diamino-5-thiophen-2-ylphenyl)propane-1,2-diol?
The IUPAC name of 3-(3,4-diamino-5-thiophen-2-ylphenyl)propane-1,2-diol (CID 70193997) is 3-(3,4-diamino-5-thiophen-2-ylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-(3,4-diamino-5-thiophen-2-ylphenyl)propane-1,2-diol?
The canonical SMILES for 3-(3,4-diamino-5-thiophen-2-ylphenyl)propane-1,2-diol is Nc1cc(CC(O)CO)cc(-c2cccs2)c1N.
What is the InChIKey of 3-(3,4-diamino-5-thiophen-2-ylphenyl)propane-1,2-diol?
The InChIKey is HUKSSBBZNJBSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c14-11-6-8(4-9(17)7-16)5-10(13(11)15)12-2-1-3-18-12/h1-3,5-6,9,16-17H,4,7,14-15H2.
What are the key properties of 3-(3,4-diamino-5-thiophen-2-ylphenyl)propane-1,2-diol?
3-(3,4-diamino-5-thiophen-2-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-(3,4-diamino-5-thiophen-2-ylphenyl)propane-1,2-diol is sourced from PubChem (CID 70193997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).