1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine

C15H17ClFN3S — CID 111265689

IUPAC1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(Cl)s1)NCc1ccccc1F
InChIInChI=1S/C15H17ClFN3S/c1-18-15(19-9-8-12-6-7-14(16)21-12)20-10-11-4-2-3-5-13(11)17/h2-7H,8-10H2,1H3,(H2,18,19,20)
InChIKeyWVPZYBSFSLTLIU-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.45
Rot. Bonds5

About 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine

1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111265689) has the molecular formula C15H17ClFN3S and a molecular weight of 325.84 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111265689
Molecular FormulaC15H17ClFN3S
Molecular Weight325.84 g/mol
Exact Mass325.08
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(Cl)s1)NCc1ccccc1F
InChIInChI=1S/C15H17ClFN3S/c1-18-15(19-9-8-12-6-7-14(16)21-12)20-10-11-4-2-3-5-13(11)17/h2-7H,8-10H2,1H3,(H2,18,19,20)
InChIKeyWVPZYBSFSLTLIU-UHFFFAOYSA-N
XLogP3.45
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.45
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-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111266089
1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111173878
1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111149698
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 119149069
1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine
CID 111128251
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111844292
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111870022
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111896597
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266859
1-[2-(2-fluorophenyl)ethyl]-2,3-dimethylguanidine
CID 110914261
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111580588

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine (CID 111265689) is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine is C/N=C(\NCCc1ccc(Cl)s1)NCc1ccccc1F.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is WVPZYBSFSLTLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3S/c1-18-15(19-9-8-12-6-7-14(16)21-12)20-10-11-4-2-3-5-13(11)17/h2-7H,8-10H2,1H3,(H2,18,19,20).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 325.84 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111265689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).