2-[3-[(4S)-1-[(2S)-1-(benzylamino)propan-2-yl]-3-[2-(3-fluorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl]propyl]guanidine

C25H35FN6S — CID 11305934

IUPAC2-[3-[(4S)-1-[(2S)-1-(benzylamino)propan-2-yl]-3-[2-(3-fluorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl]propyl]guanidine
SMILESC[C@@H](CNCc1ccccc1)N1C[C@H](CCCN=C(N)N)N(CCc2cccc(F)c2)C1=S
InChIInChI=1S/C25H35FN6S/c1-19(16-29-17-21-7-3-2-4-8-21)32-18-23(11-6-13-30-24(27)28)31(25(32)33)14-12-20-9-5-10-22(26)15-20/h2-5,7-10,15,19,23,29H,6,11-14,16-18H2,1H3,(H4,27,28,30)/t19-,23-/m0/s1
InChIKeyDSJVYEAOYVHUJW-CVDCTZTESA-N
MW470.66 g/mol
LogP2.87
Rot. Bonds12

About 2-[3-[(4S)-1-[(2S)-1-(benzylamino)propan-2-yl]-3-[2-(3-fluorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl]propyl]guanidine

2-[3-[(4S)-1-[(2S)-1-(benzylamino)propan-2-yl]-3-[2-(3-fluorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl]propyl]guanidine (PubChem CID 11305934) has the molecular formula C25H35FN6S and a molecular weight of 470.66 g/mol. Its IUPAC name is 2-[3-[(4S)-1-[(2S)-1-(benzylamino)propan-2-yl]-3-[2-(3-fluorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(4S)-1-[(2S)-1-(benzylamino)propan-2-yl]-3-[2-(3-fluorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl]propyl]guanidine
PubChem CID11305934
Molecular FormulaC25H35FN6S
Molecular Weight470.66 g/mol
Exact Mass470.26
IUPAC Name2-[3-[(4S)-1-[(2S)-1-(benzylamino)propan-2-yl]-3-[2-(3-fluorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl]propyl]guanidine
SMILESC[C@@H](CNCc1ccccc1)N1C[C@H](CCCN=C(N)N)N(CCc2cccc(F)c2)C1=S
InChIInChI=1S/C25H35FN6S/c1-19(16-29-17-21-7-3-2-4-8-21)32-18-23(11-6-13-30-24(27)28)31(25(32)33)14-12-20-9-5-10-22(26)15-20/h2-5,7-10,15,19,23,29H,6,11-14,16-18H2,1H3,(H4,27,28,30)/t19-,23-/m0/s1
InChIKeyDSJVYEAOYVHUJW-CVDCTZTESA-N
XLogP2.87
TPSA82.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-Fluorobenzyl)-3-(1-phenylpropyl)thiourea
CID 19675344
(4R,5S)-N-[(3-fluorophenyl)methyl]-4,5-diphenylimidazolidin-2-imine
CID 135448190
(4S,5R)-4,5-bis(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]imidazolidin-2-imine
CID 135458217
(4S,5R)-4,5-bis(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]-4-methylimidazolidin-2-imine
CID 135965987
(4S,5R)-N-[(3-fluorophenyl)methyl]-4,5-bis(3-methylphenyl)imidazolidin-2-imine
CID 135966074
(4R)-1-[4-[(5S)-2-cyclopentyl-4,5-dihydro-1H-imidazol-5-yl]butyl]-3-[(4-methylcyclohexyl)methyl]-4-phenylimidazolidine-2-thione
CID 145980283
(4R)-3-[(4-methylcyclohexyl)methyl]-4-phenyl-1-[4-[(5S)-2-(3-phenylpropyl)-4,5-dihydro-1H-imidazol-5-yl]butyl]imidazolidine-2-thione
CID 145988663
(4R)-1-[4-[(5S)-2-butan-2-yl-4,5-dihydro-1H-imidazol-5-yl]butyl]-3-[(4-methylcyclohexyl)methyl]-4-phenylimidazolidine-2-thione
CID 145990031
(4R)-3-(2-cyclohexylethyl)-1-[4-[(5S)-2-cyclopentyl-4,5-dihydro-1H-imidazol-5-yl]butyl]-4-phenylimidazolidine-2-thione
CID 145990525
N'-allyl-N-benzyl-N-(4-fluorobenzyl)thiourea
CID 4557022
(5S)-1-(cyclohexylmethyl)-5-phenylimidazolidine-2-thione
CID 16197211
(5S)-1-(4-cyclohexylbutyl)-5-phenylimidazolidine-2-thione
CID 16682577

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S)-1-[(2S)-1-(benzylamino)propan-2-yl]-3-[2-(3-fluorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(4S)-1-[(2S)-1-(benzylamino)propan-2-yl]-3-[2-(3-fluorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl]propyl]guanidine (CID 11305934) is 2-[3-[(4S)-1-[(2S)-1-(benzylamino)propan-2-yl]-3-[2-(3-fluorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(4S)-1-[(2S)-1-(benzylamino)propan-2-yl]-3-[2-(3-fluorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(4S)-1-[(2S)-1-(benzylamino)propan-2-yl]-3-[2-(3-fluorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl]propyl]guanidine is C[C@@H](CNCc1ccccc1)N1C[C@H](CCCN=C(N)N)N(CCc2cccc(F)c2)C1=S.
What is the InChIKey of 2-[3-[(4S)-1-[(2S)-1-(benzylamino)propan-2-yl]-3-[2-(3-fluorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl]propyl]guanidine?
The InChIKey is DSJVYEAOYVHUJW-CVDCTZTESA-N. The full InChI is InChI=1S/C25H35FN6S/c1-19(16-29-17-21-7-3-2-4-8-21)32-18-23(11-6-13-30-24(27)28)31(25(32)33)14-12-20-9-5-10-22(26)15-20/h2-5,7-10,15,19,23,29H,6,11-14,16-18H2,1H3,(H4,27,28,30)/t19-,23-/m0/s1.
What are the key properties of 2-[3-[(4S)-1-[(2S)-1-(benzylamino)propan-2-yl]-3-[2-(3-fluorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl]propyl]guanidine?
2-[3-[(4S)-1-[(2S)-1-(benzylamino)propan-2-yl]-3-[2-(3-fluorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl]propyl]guanidine has a molecular weight of 470.66 g/mol, XLogP of 2.87, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S)-1-[(2S)-1-(benzylamino)propan-2-yl]-3-[2-(3-fluorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl]propyl]guanidine is sourced from PubChem (CID 11305934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).