1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

C18H24ClFN4S — CID 111569241

IUPAC1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1csc(C)n1)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C18H24ClFN4S/c1-12-24-14(10-25-12)7-8-22-17(21-4)23-11-18(2,3)15-6-5-13(20)9-16(15)19/h5-6,9-10H,7-8,11H2,1-4H3,(H2,21,22,23)
InChIKeyJQHLDSNHLYFBPC-UHFFFAOYSA-N
MW382.94 g/mol
LogP3.93
Rot. Bonds6

About 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111569241) has the molecular formula C18H24ClFN4S and a molecular weight of 382.94 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111569241
Molecular FormulaC18H24ClFN4S
Molecular Weight382.94 g/mol
Exact Mass382.14
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1csc(C)n1)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C18H24ClFN4S/c1-12-24-14(10-25-12)7-8-22-17(21-4)23-11-18(2,3)15-6-5-13(20)9-16(15)19/h5-6,9-10H,7-8,11H2,1-4H3,(H2,21,22,23)
InChIKeyJQHLDSNHLYFBPC-UHFFFAOYSA-N
XLogP3.93
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 53.93
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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Related Compounds

1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111625253
1-[2-(3-chlorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932258
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111569104
N-[2-[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111569356
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111569107
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934588
1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111567503
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111569262
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111569257
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111175145
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111569252
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295731

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111569241) is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1csc(C)n1)NCC(C)(C)c1ccc(F)cc1Cl.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is JQHLDSNHLYFBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN4S/c1-12-24-14(10-25-12)7-8-22-17(21-4)23-11-18(2,3)15-6-5-13(20)9-16(15)19/h5-6,9-10H,7-8,11H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 382.94 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111569241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).