1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea

C19H17FN4O3S — CID 9317894

IUPAC1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
SMILESO=C(CCN1C(=O)Cc2ccccc2C1=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C19H17FN4O3S/c20-13-5-7-14(8-6-13)21-19(28)23-22-16(25)9-10-24-17(26)11-12-3-1-2-4-15(12)18(24)27/h1-8H,9-11H2,(H,22,25)(H2,21,23,28)
InChIKeyGCEOBJXOXMXZFI-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.76
Rot. Bonds4

About 1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea

1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea (PubChem CID 9317894) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
PubChem CID9317894
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC Name1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
SMILESO=C(CCN1C(=O)Cc2ccccc2C1=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C19H17FN4O3S/c20-13-5-7-14(8-6-13)21-19(28)23-22-16(25)9-10-24-17(26)11-12-3-1-2-4-15(12)18(24)27/h1-8H,9-11H2,(H,22,25)(H2,21,23,28)
InChIKeyGCEOBJXOXMXZFI-UHFFFAOYSA-N
XLogP1.76
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(2-fluorophenyl)thiourea
CID 9278319
3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 9426622
3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide
CID 9039113
N-(2-chlorophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9032090
N-(3-bromophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9191641
N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide
CID 9326561
2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
CID 55211630
1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea
CID 24644106
N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-4-ethoxybenzohydrazide
CID 9327673
1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9427864
3-(4-fluoro-1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)propanamide
CID 113202778
1-[(E)-[(1E)-4-(1,3-dioxoisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea
CID 71536477

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea (CID 9317894) is 1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea is O=C(CCN1C(=O)Cc2ccccc2C1=O)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea?
The InChIKey is GCEOBJXOXMXZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c20-13-5-7-14(8-6-13)21-19(28)23-22-16(25)9-10-24-17(26)11-12-3-1-2-4-15(12)18(24)27/h1-8H,9-11H2,(H,22,25)(H2,21,23,28).
What are the key properties of 1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea?
1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea has a molecular weight of 400.44 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 9317894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).