3-[2-[(5-hydroxy-2-pyridinyl)methylamino]ethyl]-1-methyl-1-sulfanylurea

C10H16N4O2S — CID 57028120

IUPAC3-[2-[(5-hydroxy-2-pyridinyl)methylamino]ethyl]-1-methyl-1-sulfanylurea
SMILESCN(S)C(=O)NCCNCc1ccc(O)cn1
InChIInChI=1S/C10H16N4O2S/c1-14(17)10(16)12-5-4-11-6-8-2-3-9(15)7-13-8/h2-3,7,11,15,17H,4-6H2,1H3,(H,12,16)
InChIKeyOCRFKGBQZDLIMM-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.36
Rot. Bonds5

About 3-[2-[(5-hydroxy-2-pyridinyl)methylamino]ethyl]-1-methyl-1-sulfanylurea

3-[2-[(5-hydroxy-2-pyridinyl)methylamino]ethyl]-1-methyl-1-sulfanylurea (PubChem CID 57028120) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-[2-[(5-hydroxy-2-pyridinyl)methylamino]ethyl]-1-methyl-1-sulfanylurea.

Molecular Properties

Compound Name3-[2-[(5-hydroxy-2-pyridinyl)methylamino]ethyl]-1-methyl-1-sulfanylurea
PubChem CID57028120
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name3-[2-[(5-hydroxy-2-pyridinyl)methylamino]ethyl]-1-methyl-1-sulfanylurea
SMILESCN(S)C(=O)NCCNCc1ccc(O)cn1
InChIInChI=1S/C10H16N4O2S/c1-14(17)10(16)12-5-4-11-6-8-2-3-9(15)7-13-8/h2-3,7,11,15,17H,4-6H2,1H3,(H,12,16)
InChIKeyOCRFKGBQZDLIMM-UHFFFAOYSA-N
XLogP0.36
TPSA77.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[(5-hydroxy-2-pyridinyl)methylamino]-N-methylpropanamide
CID 79783660
6-[(3,3,3-trifluoropropylamino)methyl]pyridin-3-ol
CID 79793918
3-[(5-hydroxy-2-pyridinyl)methylamino]-N-propan-2-ylpropanamide
CID 113373335
6-[(3-methylsulfanylpropylamino)methyl]pyridin-3-ol
CID 79794102
6-[(2-cyclopropylethylamino)methyl]pyridin-3-ol
CID 79794912
6-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]pyridin-3-ol
CID 113384054
3-[(5-hydroxy-2-pyridinyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 79775943
6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]pyridin-3-ol
CID 79794984
N-[4-[(5-hydroxy-2-pyridinyl)methylamino]phenyl]acetamide
CID 79776095
2-hydroxy-3-[(5-hydroxy-2-pyridinyl)methylamino]propanamide
CID 106171460
6-[(2-phenoxyethylamino)methyl]pyridin-3-ol
CID 79783259
6-[(1,3-thiazol-4-ylmethylamino)methyl]pyridin-3-ol
CID 79794983

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-hydroxy-2-pyridinyl)methylamino]ethyl]-1-methyl-1-sulfanylurea?
The IUPAC name of 3-[2-[(5-hydroxy-2-pyridinyl)methylamino]ethyl]-1-methyl-1-sulfanylurea (CID 57028120) is 3-[2-[(5-hydroxy-2-pyridinyl)methylamino]ethyl]-1-methyl-1-sulfanylurea.
What is the SMILES notation for 3-[2-[(5-hydroxy-2-pyridinyl)methylamino]ethyl]-1-methyl-1-sulfanylurea?
The canonical SMILES for 3-[2-[(5-hydroxy-2-pyridinyl)methylamino]ethyl]-1-methyl-1-sulfanylurea is CN(S)C(=O)NCCNCc1ccc(O)cn1.
What is the InChIKey of 3-[2-[(5-hydroxy-2-pyridinyl)methylamino]ethyl]-1-methyl-1-sulfanylurea?
The InChIKey is OCRFKGBQZDLIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-14(17)10(16)12-5-4-11-6-8-2-3-9(15)7-13-8/h2-3,7,11,15,17H,4-6H2,1H3,(H,12,16).
What are the key properties of 3-[2-[(5-hydroxy-2-pyridinyl)methylamino]ethyl]-1-methyl-1-sulfanylurea?
3-[2-[(5-hydroxy-2-pyridinyl)methylamino]ethyl]-1-methyl-1-sulfanylurea has a molecular weight of 256.33 g/mol, XLogP of 0.36, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-hydroxy-2-pyridinyl)methylamino]ethyl]-1-methyl-1-sulfanylurea is sourced from PubChem (CID 57028120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).