2-amino-3-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4H-imidazole-5-thione

C20H29FN4OS2 — CID 162531995

IUPAC2-amino-3-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4H-imidazole-5-thione
SMILESCC(NSCCCCCN1CC(=S)N=C1N)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C20H29FN4OS2/c1-14(16-7-8-17(21)18(11-16)26-13-15-5-6-15)24-28-10-4-2-3-9-25-12-19(27)23-20(25)22/h7-8,11,14-15,24H,2-6,9-10,12-13H2,1H3,(H2,22,23,27)
InChIKeyURLUSRFITXABRO-UHFFFAOYSA-N
MW424.61 g/mol
LogP4.04
Rot. Bonds12

About 2-amino-3-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4H-imidazole-5-thione

2-amino-3-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4H-imidazole-5-thione (PubChem CID 162531995) has the molecular formula C20H29FN4OS2 and a molecular weight of 424.61 g/mol. Its IUPAC name is 2-amino-3-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4H-imidazole-5-thione.

Molecular Properties

Compound Name2-amino-3-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4H-imidazole-5-thione
PubChem CID162531995
Molecular FormulaC20H29FN4OS2
Molecular Weight424.61 g/mol
Exact Mass424.18
IUPAC Name2-amino-3-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4H-imidazole-5-thione
SMILESCC(NSCCCCCN1CC(=S)N=C1N)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C20H29FN4OS2/c1-14(16-7-8-17(21)18(11-16)26-13-15-5-6-15)24-28-10-4-2-3-9-25-12-19(27)23-20(25)22/h7-8,11,14-15,24H,2-6,9-10,12-13H2,1H3,(H2,22,23,27)
InChIKeyURLUSRFITXABRO-UHFFFAOYSA-N
XLogP4.04
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one
CID 162532171
5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione
CID 162532147
3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione
CID 145227308
1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylethanamine
CID 142360265
3-[3-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpropoxymethyl]piperidine-2,6-dione
CID 145227582
1-[5-[1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione
CID 162532038
(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N,2-dimethylpropan-1-amine
CID 142399901
4-cyclobutylidene-1-[5-[[(1S)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethyl]amino]sulfanylpentyl]imidazolidin-2-one
CID 146353313
3-[5-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]sulfamoyl]pentyl]-2,5-dioxoimidazolidine-1-carboxylic acid
CID 134544015
1-[5-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]hydrazinyl]pentyl]imidazolidine-2,4-dione
CID 142360249
1-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]sulfanylpentyl]imidazolidine-2,4-dione
CID 145227574
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide
CID 135198079

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4H-imidazole-5-thione?
The IUPAC name of 2-amino-3-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4H-imidazole-5-thione (CID 162531995) is 2-amino-3-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4H-imidazole-5-thione.
What is the SMILES notation for 2-amino-3-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4H-imidazole-5-thione?
The canonical SMILES for 2-amino-3-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4H-imidazole-5-thione is CC(NSCCCCCN1CC(=S)N=C1N)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 2-amino-3-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4H-imidazole-5-thione?
The InChIKey is URLUSRFITXABRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4OS2/c1-14(16-7-8-17(21)18(11-16)26-13-15-5-6-15)24-28-10-4-2-3-9-25-12-19(27)23-20(25)22/h7-8,11,14-15,24H,2-6,9-10,12-13H2,1H3,(H2,22,23,27).
What are the key properties of 2-amino-3-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4H-imidazole-5-thione?
2-amino-3-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4H-imidazole-5-thione has a molecular weight of 424.61 g/mol, XLogP of 4.04, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4H-imidazole-5-thione is sourced from PubChem (CID 162531995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).