1-[3-(1-fluoroethyl)phenyl]-3-[3-[methyl-(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea

C21H24FN5OS — CID 142215041

IUPAC1-[3-(1-fluoroethyl)phenyl]-3-[3-[methyl-(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
SMILESCC(F)c1cccc(NC(=S)NCCCN(C)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C21H24FN5OS/c1-14(22)15-7-5-8-16(13-15)24-21(29)23-11-6-12-27(2)19-17-9-3-4-10-18(17)20(28)26-25-19/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,26,28)(H2,23,24,29)
InChIKeyIRESALKFGVHVGU-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.77
Rot. Bonds7

About 1-[3-(1-fluoroethyl)phenyl]-3-[3-[methyl-(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea

1-[3-(1-fluoroethyl)phenyl]-3-[3-[methyl-(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea (PubChem CID 142215041) has the molecular formula C21H24FN5OS and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[3-(1-fluoroethyl)phenyl]-3-[3-[methyl-(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea.

Molecular Properties

Compound Name1-[3-(1-fluoroethyl)phenyl]-3-[3-[methyl-(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
PubChem CID142215041
Molecular FormulaC21H24FN5OS
Molecular Weight413.52 g/mol
Exact Mass413.17
IUPAC Name1-[3-(1-fluoroethyl)phenyl]-3-[3-[methyl-(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
SMILESCC(F)c1cccc(NC(=S)NCCCN(C)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C21H24FN5OS/c1-14(22)15-7-5-8-16(13-15)24-21(29)23-11-6-12-27(2)19-17-9-3-4-10-18(17)20(28)26-25-19/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,26,28)(H2,23,24,29)
InChIKeyIRESALKFGVHVGU-UHFFFAOYSA-N
XLogP3.77
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea
CID 23449507
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 20818762
1-butyl-3-(3-propan-2-ylphenyl)thiourea
CID 113218399
1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 20818782
1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 100742521
1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea
CID 92524449
1-(2-morpholin-4-ylethyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea;hydrochloride
CID 23449447
4-(dimethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449483
1-[3-(dimethylamino)propyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4041337
5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449597
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 20818779
1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea
CID 8600302

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-fluoroethyl)phenyl]-3-[3-[methyl-(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea?
The IUPAC name of 1-[3-(1-fluoroethyl)phenyl]-3-[3-[methyl-(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea (CID 142215041) is 1-[3-(1-fluoroethyl)phenyl]-3-[3-[methyl-(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea.
What is the SMILES notation for 1-[3-(1-fluoroethyl)phenyl]-3-[3-[methyl-(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea?
The canonical SMILES for 1-[3-(1-fluoroethyl)phenyl]-3-[3-[methyl-(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea is CC(F)c1cccc(NC(=S)NCCCN(C)c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of 1-[3-(1-fluoroethyl)phenyl]-3-[3-[methyl-(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea?
The InChIKey is IRESALKFGVHVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5OS/c1-14(22)15-7-5-8-16(13-15)24-21(29)23-11-6-12-27(2)19-17-9-3-4-10-18(17)20(28)26-25-19/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,26,28)(H2,23,24,29).
What are the key properties of 1-[3-(1-fluoroethyl)phenyl]-3-[3-[methyl-(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea?
1-[3-(1-fluoroethyl)phenyl]-3-[3-[methyl-(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea has a molecular weight of 413.52 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-fluoroethyl)phenyl]-3-[3-[methyl-(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea is sourced from PubChem (CID 142215041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).