1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine

C14H16FN3S — CID 111230979

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(F)cc1)NCc1cccs1
InChIInChI=1S/C14H16FN3S/c1-16-14(18-10-13-3-2-8-19-13)17-9-11-4-6-12(15)7-5-11/h2-8H,9-10H2,1H3,(H2,16,17,18)
InChIKeyUUMUDFBHSBGPTL-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.75
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine

1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111230979) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111230979
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(F)cc1)NCc1cccs1
InChIInChI=1S/C14H16FN3S/c1-16-14(18-10-13-3-2-8-19-13)17-9-11-4-6-12(15)7-5-11/h2-8H,9-10H2,1H3,(H2,16,17,18)
InChIKeyUUMUDFBHSBGPTL-UHFFFAOYSA-N
XLogP2.75
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (CID 111230979) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is C/N=C(/NCc1ccc(F)cc1)NCc1cccs1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is UUMUDFBHSBGPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-16-14(18-10-13-3-2-8-19-13)17-9-11-4-6-12(15)7-5-11/h2-8H,9-10H2,1H3,(H2,16,17,18).
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 277.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111230979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).