4-(4-chlorobutyl)-1,3-thiazol-2-amine;hydrochloride

C7H12Cl2N2S — CID 155822637

IUPAC4-(4-chlorobutyl)-1,3-thiazol-2-amine;hydrochloride
SMILESCl.Nc1nc(CCCCCl)cs1
InChIInChI=1S/C7H11ClN2S.ClH/c8-4-2-1-3-6-5-11-7(9)10-6;/h5H,1-4H2,(H2,9,10);1H
InChIKeyBZRHMFMHGWJBSC-UHFFFAOYSA-N
MW227.16 g/mol
LogP2.71
Rot. Bonds4

About 4-(4-chlorobutyl)-1,3-thiazol-2-amine;hydrochloride

4-(4-chlorobutyl)-1,3-thiazol-2-amine;hydrochloride (PubChem CID 155822637) has the molecular formula C7H12Cl2N2S and a molecular weight of 227.16 g/mol. Its IUPAC name is 4-(4-chlorobutyl)-1,3-thiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name4-(4-chlorobutyl)-1,3-thiazol-2-amine;hydrochloride
PubChem CID155822637
Molecular FormulaC7H12Cl2N2S
Molecular Weight227.16 g/mol
Exact Mass226.01
IUPAC Name4-(4-chlorobutyl)-1,3-thiazol-2-amine;hydrochloride
SMILESCl.Nc1nc(CCCCCl)cs1
InChIInChI=1S/C7H11ClN2S.ClH/c8-4-2-1-3-6-5-11-7(9)10-6;/h5H,1-4H2,(H2,9,10);1H
InChIKeyBZRHMFMHGWJBSC-UHFFFAOYSA-N
XLogP2.71
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.16
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobutyl)-1,3-thiazol-2-amine;hydrochloride?
The IUPAC name of 4-(4-chlorobutyl)-1,3-thiazol-2-amine;hydrochloride (CID 155822637) is 4-(4-chlorobutyl)-1,3-thiazol-2-amine;hydrochloride.
What is the SMILES notation for 4-(4-chlorobutyl)-1,3-thiazol-2-amine;hydrochloride?
The canonical SMILES for 4-(4-chlorobutyl)-1,3-thiazol-2-amine;hydrochloride is Cl.Nc1nc(CCCCCl)cs1.
What is the InChIKey of 4-(4-chlorobutyl)-1,3-thiazol-2-amine;hydrochloride?
The InChIKey is BZRHMFMHGWJBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2S.ClH/c8-4-2-1-3-6-5-11-7(9)10-6;/h5H,1-4H2,(H2,9,10);1H.
What are the key properties of 4-(4-chlorobutyl)-1,3-thiazol-2-amine;hydrochloride?
4-(4-chlorobutyl)-1,3-thiazol-2-amine;hydrochloride has a molecular weight of 227.16 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutyl)-1,3-thiazol-2-amine;hydrochloride is sourced from PubChem (CID 155822637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).