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

C18H22FN3S — CID 111350092

IUPAC1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)NCC1(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FN3S/c1-20-17(21-11-8-16-3-2-12-23-16)22-13-18(9-10-18)14-4-6-15(19)7-5-14/h2-7,12H,8-11,13H2,1H3,(H2,20,21,22)
InChIKeyBMNBYUFESVPGDD-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.33
Rot. Bonds6

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

1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111350092) has the molecular formula C18H22FN3S and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111350092
Molecular FormulaC18H22FN3S
Molecular Weight331.46 g/mol
Exact Mass331.15
IUPAC Name1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)NCC1(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FN3S/c1-20-17(21-11-8-16-3-2-12-23-16)22-13-18(9-10-18)14-4-6-15(19)7-5-14/h2-7,12H,8-11,13H2,1H3,(H2,20,21,22)
InChIKeyBMNBYUFESVPGDD-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
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-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350254
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111355012
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-propylguanidine
CID 111228209
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257527
2-methyl-1-[(1-methylcyclopentyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766427
1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119148730
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350781
2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111830972
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine
CID 111225197
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976132
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119149756
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198422

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine (CID 111350092) is 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine is C/N=C(\NCCc1cccs1)NCC1(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is BMNBYUFESVPGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3S/c1-20-17(21-11-8-16-3-2-12-23-16)22-13-18(9-10-18)14-4-6-15(19)7-5-14/h2-7,12H,8-11,13H2,1H3,(H2,20,21,22).
What are the key properties of 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 331.46 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111350092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).