4-(1,3-thiazol-2-yl)butan-1-amine;dihydrochloride

C7H14Cl2N2S — CID 50988426

IUPAC4-(1,3-thiazol-2-yl)butan-1-amine;dihydrochloride
SMILESCl.Cl.NCCCCc1nccs1
InChIInChI=1S/C7H12N2S.2ClH/c8-4-2-1-3-7-9-5-6-10-7;;/h5-6H,1-4,8H2;2*1H
InChIKeyWGUCTLVQOJBTAO-UHFFFAOYSA-N
MW229.18 g/mol
LogP2.27
Rot. Bonds4

About 4-(1,3-thiazol-2-yl)butan-1-amine;dihydrochloride

4-(1,3-thiazol-2-yl)butan-1-amine;dihydrochloride (PubChem CID 50988426) has the molecular formula C7H14Cl2N2S and a molecular weight of 229.18 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-yl)butan-1-amine;dihydrochloride.

Molecular Properties

Compound Name4-(1,3-thiazol-2-yl)butan-1-amine;dihydrochloride
PubChem CID50988426
Molecular FormulaC7H14Cl2N2S
Molecular Weight229.18 g/mol
Exact Mass228.03
IUPAC Name4-(1,3-thiazol-2-yl)butan-1-amine;dihydrochloride
SMILESCl.Cl.NCCCCc1nccs1
InChIInChI=1S/C7H12N2S.2ClH/c8-4-2-1-3-7-9-5-6-10-7;;/h5-6H,1-4,8H2;2*1H
InChIKeyWGUCTLVQOJBTAO-UHFFFAOYSA-N
XLogP2.27
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.18
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(1,3-thiazol-2-yl)butan-1-amine;dihydrochloride?
The IUPAC name of 4-(1,3-thiazol-2-yl)butan-1-amine;dihydrochloride (CID 50988426) is 4-(1,3-thiazol-2-yl)butan-1-amine;dihydrochloride.
What is the SMILES notation for 4-(1,3-thiazol-2-yl)butan-1-amine;dihydrochloride?
The canonical SMILES for 4-(1,3-thiazol-2-yl)butan-1-amine;dihydrochloride is Cl.Cl.NCCCCc1nccs1.
What is the InChIKey of 4-(1,3-thiazol-2-yl)butan-1-amine;dihydrochloride?
The InChIKey is WGUCTLVQOJBTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S.2ClH/c8-4-2-1-3-7-9-5-6-10-7;;/h5-6H,1-4,8H2;2*1H.
What are the key properties of 4-(1,3-thiazol-2-yl)butan-1-amine;dihydrochloride?
4-(1,3-thiazol-2-yl)butan-1-amine;dihydrochloride has a molecular weight of 229.18 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-yl)butan-1-amine;dihydrochloride is sourced from PubChem (CID 50988426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).