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

C18H22FN3S — CID 111257527

IUPAC1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCC1(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FN3S/c1-2-20-17(21-12-16-4-3-11-23-16)22-13-18(9-10-18)14-5-7-15(19)8-6-14/h3-8,11H,2,9-10,12-13H2,1H3,(H2,20,21,22)
InChIKeyDKMGHMMDUDLPHO-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.67
Rot. Bonds6

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

1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111257527) has the molecular formula C18H22FN3S and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111257527
Molecular FormulaC18H22FN3S
Molecular Weight331.46 g/mol
Exact Mass331.15
IUPAC Name1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCC1(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FN3S/c1-2-20-17(21-12-16-4-3-11-23-16)22-13-18(9-10-18)14-5-7-15(19)8-6-14/h3-8,11H,2,9-10,12-13H2,1H3,(H2,20,21,22)
InChIKeyDKMGHMMDUDLPHO-UHFFFAOYSA-N
XLogP3.67
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.67
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-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-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

Related Compounds

1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111260313
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111638706
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350092
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111230903
1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898451
1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111965631
1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419754
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 109469720
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111902565
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111378017
N'-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N-(thiophen-2-ylmethyl)oxamide
CID 42335583

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine (CID 111257527) is 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccs1)NCC1(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is DKMGHMMDUDLPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3S/c1-2-20-17(21-12-16-4-3-11-23-16)22-13-18(9-10-18)14-5-7-15(19)8-6-14/h3-8,11H,2,9-10,12-13H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine?
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 331.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111257527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).