1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine

C7H8ClF3N4S — CID 54248069

IUPAC1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine
SMILES[H]/N=C(\N)N(CC(F)(F)F)c1nc(CCl)cs1
InChIInChI=1S/C7H8ClF3N4S/c8-1-4-2-16-6(14-4)15(5(12)13)3-7(9,10)11/h2H,1,3H2,(H3,12,13)
InChIKeyQUSMZXXKERJEJP-UHFFFAOYSA-N
MW272.68 g/mol
LogP2.14
Rot. Bonds3

About 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine

1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine (PubChem CID 54248069) has the molecular formula C7H8ClF3N4S and a molecular weight of 272.68 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine
PubChem CID54248069
Molecular FormulaC7H8ClF3N4S
Molecular Weight272.68 g/mol
Exact Mass272.01
IUPAC Name1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine
SMILES[H]/N=C(\N)N(CC(F)(F)F)c1nc(CCl)cs1
InChIInChI=1S/C7H8ClF3N4S/c8-1-4-2-16-6(14-4)15(5(12)13)3-7(9,10)11/h2H,1,3H2,(H3,12,13)
InChIKeyQUSMZXXKERJEJP-UHFFFAOYSA-N
XLogP2.14
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-(Chloromethyl)thiazol-2-YL)guanidine
CID 5095891
Guanidine, N-[4-(chloromethyl)-2-thiazolyl]-, hydrochloride (1:1)
CID 15572355
2-[4-(Chloromethyl)-1,3-thiazol-2-yl]-2-azaethene-1,1-diamine, chloride
CID 43834453
1-[4-(2-Aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2-chloro-2,2-difluoroethyl)guanidine
CID 21298852
1-[4-(Chloromethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 57083487
1-[2-[[2-[[N'-(2-chloro-2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-cyano-1-methylguanidine
CID 57096746
1-[4-(Chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride
CID 70443552
2-[2,2,2-Trifluoroethyl]guanidino-4-chloromethylthiazole hydrochloride
CID 86739395
4-(Chloromethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole
CID 55140387
4-(chloromethyl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 60893134
4-(chloromethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 61607738
4-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 61607770

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine (CID 54248069) is 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine is [H]/N=C(\N)N(CC(F)(F)F)c1nc(CCl)cs1.
What is the InChIKey of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is QUSMZXXKERJEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N4S/c8-1-4-2-16-6(14-4)15(5(12)13)3-7(9,10)11/h2H,1,3H2,(H3,12,13).
What are the key properties of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine?
1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 272.68 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 54248069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).