3-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride

C13H18Cl2N2O2S — CID 18799049

IUPAC3-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride
SMILESCl.Cl.Nc1ccc(NCC(O)CO)c(-c2cccs2)c1
InChIInChI=1S/C13H16N2O2S.2ClH/c14-9-3-4-12(15-7-10(17)8-16)11(6-9)13-2-1-5-18-13;;/h1-6,10,15-17H,7-8,14H2;2*1H
InChIKeyWSJBEDCNBMUZCD-UHFFFAOYSA-N
MW337.27 g/mol
LogP2.61
Rot. Bonds5

About 3-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride

3-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride (PubChem CID 18799049) has the molecular formula C13H18Cl2N2O2S and a molecular weight of 337.27 g/mol. Its IUPAC name is 3-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name3-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride
PubChem CID18799049
Molecular FormulaC13H18Cl2N2O2S
Molecular Weight337.27 g/mol
Exact Mass336.05
IUPAC Name3-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride
SMILESCl.Cl.Nc1ccc(NCC(O)CO)c(-c2cccs2)c1
InChIInChI=1S/C13H16N2O2S.2ClH/c14-9-3-4-12(15-7-10(17)8-16)11(6-9)13-2-1-5-18-13;;/h1-6,10,15-17H,7-8,14H2;2*1H
InChIKeyWSJBEDCNBMUZCD-UHFFFAOYSA-N
XLogP2.61
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 52.61
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-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride?
The IUPAC name of 3-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride (CID 18799049) is 3-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride.
What is the SMILES notation for 3-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride?
The canonical SMILES for 3-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride is Cl.Cl.Nc1ccc(NCC(O)CO)c(-c2cccs2)c1.
What is the InChIKey of 3-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride?
The InChIKey is WSJBEDCNBMUZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S.2ClH/c14-9-3-4-12(15-7-10(17)8-16)11(6-9)13-2-1-5-18-13;;/h1-6,10,15-17H,7-8,14H2;2*1H.
What are the key properties of 3-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride?
3-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride has a molecular weight of 337.27 g/mol, XLogP of 2.61, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride is sourced from PubChem (CID 18799049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).