2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]guanidine;hydrochloride

C12H14ClFN4S — CID 24854745

IUPAC2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]guanidine;hydrochloride
SMILESCc1nc(N=C(N)N)sc1Cc1ccc(F)cc1.Cl
InChIInChI=1S/C12H13FN4S.ClH/c1-7-10(18-12(16-7)17-11(14)15)6-8-2-4-9(13)5-3-8;/h2-5H,6H2,1H3,(H4,14,15,16,17);1H
InChIKeySSKQZVZQJNKXCX-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.51
Rot. Bonds3

About 2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]guanidine;hydrochloride

2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]guanidine;hydrochloride (PubChem CID 24854745) has the molecular formula C12H14ClFN4S and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]guanidine;hydrochloride
PubChem CID24854745
Molecular FormulaC12H14ClFN4S
Molecular Weight300.79 g/mol
Exact Mass300.06
IUPAC Name2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]guanidine;hydrochloride
SMILESCc1nc(N=C(N)N)sc1Cc1ccc(F)cc1.Cl
InChIInChI=1S/C12H13FN4S.ClH/c1-7-10(18-12(16-7)17-11(14)15)6-8-2-4-9(13)5-3-8;/h2-5H,6H2,1H3,(H4,14,15,16,17);1H
InChIKeySSKQZVZQJNKXCX-UHFFFAOYSA-N
XLogP2.51
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]guanidine;hydrochloride?
The IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]guanidine;hydrochloride (CID 24854745) is 2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]guanidine;hydrochloride.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]guanidine;hydrochloride?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]guanidine;hydrochloride is Cc1nc(N=C(N)N)sc1Cc1ccc(F)cc1.Cl.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]guanidine;hydrochloride?
The InChIKey is SSKQZVZQJNKXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4S.ClH/c1-7-10(18-12(16-7)17-11(14)15)6-8-2-4-9(13)5-3-8;/h2-5H,6H2,1H3,(H4,14,15,16,17);1H.
What are the key properties of 2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]guanidine;hydrochloride?
2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]guanidine;hydrochloride has a molecular weight of 300.79 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]guanidine;hydrochloride is sourced from PubChem (CID 24854745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).