1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine

C16H18ClF2N3OS — CID 111709259

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C16H18ClF2N3OS/c1-20-16(21-7-6-13-3-2-8-24-13)22-10-11-9-12(17)4-5-14(11)23-15(18)19/h2-5,8-9,15H,6-7,10H2,1H3,(H2,20,21,22)
InChIKeySRMUHTKXQCATKY-UHFFFAOYSA-N
MW373.86 g/mol
LogP3.91
Rot. Bonds7

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111709259) has the molecular formula C16H18ClF2N3OS and a molecular weight of 373.86 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111709259
Molecular FormulaC16H18ClF2N3OS
Molecular Weight373.86 g/mol
Exact Mass373.08
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C16H18ClF2N3OS/c1-20-16(21-7-6-13-3-2-8-24-13)22-10-11-9-12(17)4-5-14(11)23-15(18)19/h2-5,8-9,15H,6-7,10H2,1H3,(H2,20,21,22)
InChIKeySRMUHTKXQCATKY-UHFFFAOYSA-N
XLogP3.91
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 53.91
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

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylethanamine
CID 43425059
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111758113
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111708887
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111985510
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111709043
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111709380
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111708922
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111708690
N-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111709045
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111709171
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111266089
1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111990083

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine (CID 111709259) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine is C/N=C(\NCCc1cccs1)NCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is SRMUHTKXQCATKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2N3OS/c1-20-16(21-7-6-13-3-2-8-24-13)22-10-11-9-12(17)4-5-14(11)23-15(18)19/h2-5,8-9,15H,6-7,10H2,1H3,(H2,20,21,22).
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 373.86 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111709259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).