3-[(5-methyl-1,3-thiazol-2-yl)methylamino]propan-1-ol;dihydrochloride

C8H16Cl2N2OS — CID 56773662

IUPAC3-[(5-methyl-1,3-thiazol-2-yl)methylamino]propan-1-ol;dihydrochloride
SMILESCc1cnc(CNCCCO)s1.Cl.Cl
InChIInChI=1S/C8H14N2OS.2ClH/c1-7-5-10-8(12-7)6-9-3-2-4-11;;/h5,9,11H,2-4,6H2,1H3;2*1H
InChIKeyHLBJEDLVFSZNSK-UHFFFAOYSA-N
MW259.20 g/mol
LogP1.77
Rot. Bonds5

About 3-[(5-methyl-1,3-thiazol-2-yl)methylamino]propan-1-ol;dihydrochloride

3-[(5-methyl-1,3-thiazol-2-yl)methylamino]propan-1-ol;dihydrochloride (PubChem CID 56773662) has the molecular formula C8H16Cl2N2OS and a molecular weight of 259.20 g/mol. Its IUPAC name is 3-[(5-methyl-1,3-thiazol-2-yl)methylamino]propan-1-ol;dihydrochloride.

Molecular Properties

Compound Name3-[(5-methyl-1,3-thiazol-2-yl)methylamino]propan-1-ol;dihydrochloride
PubChem CID56773662
Molecular FormulaC8H16Cl2N2OS
Molecular Weight259.20 g/mol
Exact Mass258.04
IUPAC Name3-[(5-methyl-1,3-thiazol-2-yl)methylamino]propan-1-ol;dihydrochloride
SMILESCc1cnc(CNCCCO)s1.Cl.Cl
InChIInChI=1S/C8H14N2OS.2ClH/c1-7-5-10-8(12-7)6-9-3-2-4-11;;/h5,9,11H,2-4,6H2,1H3;2*1H
InChIKeyHLBJEDLVFSZNSK-UHFFFAOYSA-N
XLogP1.77
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.20
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3-thiazol-2-yl)methylamino]propan-1-ol;dihydrochloride?
The IUPAC name of 3-[(5-methyl-1,3-thiazol-2-yl)methylamino]propan-1-ol;dihydrochloride (CID 56773662) is 3-[(5-methyl-1,3-thiazol-2-yl)methylamino]propan-1-ol;dihydrochloride.
What is the SMILES notation for 3-[(5-methyl-1,3-thiazol-2-yl)methylamino]propan-1-ol;dihydrochloride?
The canonical SMILES for 3-[(5-methyl-1,3-thiazol-2-yl)methylamino]propan-1-ol;dihydrochloride is Cc1cnc(CNCCCO)s1.Cl.Cl.
What is the InChIKey of 3-[(5-methyl-1,3-thiazol-2-yl)methylamino]propan-1-ol;dihydrochloride?
The InChIKey is HLBJEDLVFSZNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS.2ClH/c1-7-5-10-8(12-7)6-9-3-2-4-11;;/h5,9,11H,2-4,6H2,1H3;2*1H.
What are the key properties of 3-[(5-methyl-1,3-thiazol-2-yl)methylamino]propan-1-ol;dihydrochloride?
3-[(5-methyl-1,3-thiazol-2-yl)methylamino]propan-1-ol;dihydrochloride has a molecular weight of 259.20 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3-thiazol-2-yl)methylamino]propan-1-ol;dihydrochloride is sourced from PubChem (CID 56773662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).