3-[(3-methylthiophen-2-yl)amino]propane-1,2-diol

C8H13NO2S — CID 115121947

IUPAC3-[(3-methylthiophen-2-yl)amino]propane-1,2-diol
SMILESCc1ccsc1NCC(O)CO
InChIInChI=1S/C8H13NO2S/c1-6-2-3-12-8(6)9-4-7(11)5-10/h2-3,7,9-11H,4-5H2,1H3
InChIKeyLQJQDAJZJPTSMK-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.82
Rot. Bonds4

About 3-[(3-methylthiophen-2-yl)amino]propane-1,2-diol

3-[(3-methylthiophen-2-yl)amino]propane-1,2-diol (PubChem CID 115121947) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 3-[(3-methylthiophen-2-yl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(3-methylthiophen-2-yl)amino]propane-1,2-diol
PubChem CID115121947
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name3-[(3-methylthiophen-2-yl)amino]propane-1,2-diol
SMILESCc1ccsc1NCC(O)CO
InChIInChI=1S/C8H13NO2S/c1-6-2-3-12-8(6)9-4-7(11)5-10/h2-3,7,9-11H,4-5H2,1H3
InChIKeyLQJQDAJZJPTSMK-UHFFFAOYSA-N
XLogP0.82
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-hydroxy-5-[(3-methylthiophen-2-yl)amino]pentanoate
CID 115123526
5-[2-hydroxy-3-[(3-methylthiophen-2-yl)amino]propyl]-3H-1,3,4-oxadiazol-2-one
CID 175515985
2-[(3-methylthiophen-2-yl)amino]ethanethiol
CID 115223746
3-(3,4-dimethylanilino)propane-1,2-diol
CID 76891516
3-methyl-N-(2,2,2-trifluoroethyl)thiophen-2-amine
CID 115257713
3-(2,3,5,6-tetramethylanilino)propane-1,2-diol
CID 115121873
methyl 2-[(3-methylthiophen-2-yl)amino]acetate
CID 115232729
3-(2,6-difluoro-3-methylanilino)propane-1,2-diol
CID 82850159
ethyl 2-[(3-methylthiophen-2-yl)amino]acetate
CID 115257254
(2R)-3-(4-bromo-3-methylanilino)propane-1,2-diol
CID 70935022
(E)-4-[(3-methylthiophen-2-yl)amino]but-2-enoic acid
CID 115236946
3-(3-methylanilino)propane-1,2-diol
CID 3016394

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylthiophen-2-yl)amino]propane-1,2-diol?
The IUPAC name of 3-[(3-methylthiophen-2-yl)amino]propane-1,2-diol (CID 115121947) is 3-[(3-methylthiophen-2-yl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[(3-methylthiophen-2-yl)amino]propane-1,2-diol?
The canonical SMILES for 3-[(3-methylthiophen-2-yl)amino]propane-1,2-diol is Cc1ccsc1NCC(O)CO.
What is the InChIKey of 3-[(3-methylthiophen-2-yl)amino]propane-1,2-diol?
The InChIKey is LQJQDAJZJPTSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-6-2-3-12-8(6)9-4-7(11)5-10/h2-3,7,9-11H,4-5H2,1H3.
What are the key properties of 3-[(3-methylthiophen-2-yl)amino]propane-1,2-diol?
3-[(3-methylthiophen-2-yl)amino]propane-1,2-diol has a molecular weight of 187.26 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylthiophen-2-yl)amino]propane-1,2-diol is sourced from PubChem (CID 115121947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).