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

C14H16FN3S — CID 111232105

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(F)cc1)NCc1ccsc1
InChIInChI=1S/C14H16FN3S/c1-16-14(18-9-12-6-7-19-10-12)17-8-11-2-4-13(15)5-3-11/h2-7,10H,8-9H2,1H3,(H2,16,17,18)
InChIKeyVOSABCPGMDOCAB-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.75
Rot. Bonds4

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

1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111232105) 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-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111232105
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(F)cc1)NCc1ccsc1
InChIInChI=1S/C14H16FN3S/c1-16-14(18-9-12-6-7-19-10-12)17-8-11-2-4-13(15)5-3-11/h2-7,10H,8-9H2,1H3,(H2,16,17,18)
InChIKeyVOSABCPGMDOCAB-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (CID 111232105) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is C/N=C(/NCc1ccc(F)cc1)NCc1ccsc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is VOSABCPGMDOCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-16-14(18-9-12-6-7-19-10-12)17-8-11-2-4-13(15)5-3-11/h2-7,10H,8-9H2,1H3,(H2,16,17,18).
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
1-[(4-fluorophenyl)methyl]-2-methyl-3-(thiophen-3-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-3-ylmethyl)guanidine is sourced from PubChem (CID 111232105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).