N'-hydroxy-3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanimidamide

C9H15N3O2S — CID 106435548

IUPACN'-hydroxy-3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanimidamide
SMILESN/C(CCNCC(O)c1ccsc1)=N/O
InChIInChI=1S/C9H15N3O2S/c10-9(12-14)1-3-11-5-8(13)7-2-4-15-6-7/h2,4,6,8,11,13-14H,1,3,5H2,(H2,10,12)
InChIKeyDBRHXVWOKGIFQH-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.51
Rot. Bonds6

About N'-hydroxy-3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanimidamide

N'-hydroxy-3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanimidamide (PubChem CID 106435548) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is N'-hydroxy-3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanimidamide
PubChem CID106435548
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC NameN'-hydroxy-3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanimidamide
SMILESN/C(CCNCC(O)c1ccsc1)=N/O
InChIInChI=1S/C9H15N3O2S/c10-9(12-14)1-3-11-5-8(13)7-2-4-15-6-7/h2,4,6,8,11,13-14H,1,3,5H2,(H2,10,12)
InChIKeyDBRHXVWOKGIFQH-UHFFFAOYSA-N
XLogP0.51
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanamide
CID 106435072
methyl 3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanoate
CID 106435089
2-(2-fluoroethylamino)-1-thiophen-3-ylethanol
CID 106435014
3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propan-1-ol
CID 106434996
N'-hydroxy-4-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]pyridine-2-carboximidamide
CID 136842372
2-[3-(dimethylamino)propylamino]-1-thiophen-3-ylethanol
CID 106435161
(2S)-1-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propan-2-ol
CID 106435263
1-thiophen-3-yl-2-(4,4,4-trifluorobutylamino)ethanol
CID 106435115
2-amino-3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanoic acid
CID 106435892
2-(3,3-diethoxypropylamino)-1-thiophen-3-ylethanol
CID 106434954
1-thiophen-3-yl-2-[2-(trifluoromethoxy)ethylamino]ethanol
CID 106435353
N'-hydroxy-3-(2-phenylpropylamino)propanimidamide
CID 104591633

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanimidamide (CID 106435548) is N'-hydroxy-3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanimidamide is N/C(CCNCC(O)c1ccsc1)=N/O.
What is the InChIKey of N'-hydroxy-3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanimidamide?
The InChIKey is DBRHXVWOKGIFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c10-9(12-14)1-3-11-5-8(13)7-2-4-15-6-7/h2,4,6,8,11,13-14H,1,3,5H2,(H2,10,12).
What are the key properties of N'-hydroxy-3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanimidamide?
N'-hydroxy-3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanimidamide has a molecular weight of 229.30 g/mol, XLogP of 0.51, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propanimidamide is sourced from PubChem (CID 106435548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).