1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine

C16H17ClFN3S — CID 111774262

IUPAC1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1cccs1)NC1CC1c1c(F)cccc1Cl
InChIInChI=1S/C16H17ClFN3S/c1-19-16(20-9-10-4-3-7-22-10)21-14-8-11(14)15-12(17)5-2-6-13(15)18/h2-7,11,14H,8-9H2,1H3,(H2,19,20,21)
InChIKeyXIFOAMWMFLNWHR-UHFFFAOYSA-N
MW337.85 g/mol
LogP3.76
Rot. Bonds4

About 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine

1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111774262) has the molecular formula C16H17ClFN3S and a molecular weight of 337.85 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111774262
Molecular FormulaC16H17ClFN3S
Molecular Weight337.85 g/mol
Exact Mass337.08
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1cccs1)NC1CC1c1c(F)cccc1Cl
InChIInChI=1S/C16H17ClFN3S/c1-19-16(20-9-10-4-3-7-22-10)21-14-8-11(14)15-12(17)5-2-6-13(15)18/h2-7,11,14H,8-9H2,1H3,(H2,19,20,21)
InChIKeyXIFOAMWMFLNWHR-UHFFFAOYSA-N
XLogP3.76
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine
CID 119160912
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119146189
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111774591
1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 111790104
1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111775476
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 119146445
2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111774301
1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 111792647
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797185
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111772453
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109429498
N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111456383

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (CID 111774262) is 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is C/N=C(\NCc1cccs1)NC1CC1c1c(F)cccc1Cl.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is XIFOAMWMFLNWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3S/c1-19-16(20-9-10-4-3-7-22-10)21-14-8-11(14)15-12(17)5-2-6-13(15)18/h2-7,11,14H,8-9H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 337.85 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111774262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).