1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine

C16H18ClFN4S — CID 119146189

IUPAC1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1nc(C)cs1)NC1CC1c1c(F)cccc1Cl
InChIInChI=1S/C16H18ClFN4S/c1-9-8-23-14(21-9)7-20-16(19-2)22-13-6-10(13)15-11(17)4-3-5-12(15)18/h3-5,8,10,13H,6-7H2,1-2H3,(H2,19,20,22)
InChIKeyJUYBCGNCZCUKSQ-UHFFFAOYSA-N
MW352.87 g/mol
LogP3.47
Rot. Bonds4

About 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine

1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 119146189) has the molecular formula C16H18ClFN4S and a molecular weight of 352.87 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID119146189
Molecular FormulaC16H18ClFN4S
Molecular Weight352.87 g/mol
Exact Mass352.09
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1nc(C)cs1)NC1CC1c1c(F)cccc1Cl
InChIInChI=1S/C16H18ClFN4S/c1-9-8-23-14(21-9)7-20-16(19-2)22-13-6-10(13)15-11(17)4-3-5-12(15)18/h3-5,8,10,13H,6-7H2,1-2H3,(H2,19,20,22)
InChIKeyJUYBCGNCZCUKSQ-UHFFFAOYSA-N
XLogP3.47
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 53.47
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-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 119146445
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine
CID 119160912
1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 111790104
1-cyclopropyl-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119114480
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109429498
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111774591
1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 111792647
1-cyclohexyl-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 119115680
N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111456383
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111772305
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111798406
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797185

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 119146189) is 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine is C/N=C(\NCc1nc(C)cs1)NC1CC1c1c(F)cccc1Cl.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is JUYBCGNCZCUKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4S/c1-9-8-23-14(21-9)7-20-16(19-2)22-13-6-10(13)15-11(17)4-3-5-12(15)18/h3-5,8,10,13H,6-7H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine?
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 352.87 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 119146189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).