1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine

C18H22FN3S — CID 111638544

IUPAC1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCC1(c2cccc(F)c2)CC1)NC(C)c1cccs1
InChIInChI=1S/C18H22FN3S/c1-13(16-7-4-10-23-16)22-17(20-2)21-12-18(8-9-18)14-5-3-6-15(19)11-14/h3-7,10-11,13H,8-9,12H2,1-2H3,(H2,20,21,22)
InChIKeyDBYXBXJYAXKZOB-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.85
Rot. Bonds5

About 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine

1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine (PubChem CID 111638544) has the molecular formula C18H22FN3S and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine
PubChem CID111638544
Molecular FormulaC18H22FN3S
Molecular Weight331.46 g/mol
Exact Mass331.15
IUPAC Name1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCC1(c2cccc(F)c2)CC1)NC(C)c1cccs1
InChIInChI=1S/C18H22FN3S/c1-13(16-7-4-10-23-16)22-17(20-2)21-12-18(8-9-18)14-5-3-6-15(19)11-14/h3-7,10-11,13H,8-9,12H2,1-2H3,(H2,20,21,22)
InChIKeyDBYXBXJYAXKZOB-UHFFFAOYSA-N
XLogP3.85
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.85
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-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-prop-2-ynylguanidine
CID 111638794
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111638706
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638536
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638535
methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111639230
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111638400
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111638605
N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111638131
(2R)-2-amino-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]propanamide;hydrochloride
CID 119332783
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 110997915
1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111890909
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111638975

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine (CID 111638544) is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine is C/N=C(/NCC1(c2cccc(F)c2)CC1)NC(C)c1cccs1.
What is the InChIKey of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine?
The InChIKey is DBYXBXJYAXKZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3S/c1-13(16-7-4-10-23-16)22-17(20-2)21-12-18(8-9-18)14-5-3-6-15(19)11-14/h3-7,10-11,13H,8-9,12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine?
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine has a molecular weight of 331.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111638544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).