1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-phenylthiourea

C22H25FN4S — CID 50867465

IUPAC1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-phenylthiourea
SMILESCCN1c2cc(F)c(/C=N/NC(=S)Nc3ccccc3)cc2C(C)=CC1(C)C
InChIInChI=1S/C22H25FN4S/c1-5-27-20-12-19(23)16(11-18(20)15(2)13-22(27,3)4)14-24-26-21(28)25-17-9-7-6-8-10-17/h6-14H,5H2,1-4H3,(H2,25,26,28)/b24-14+
InChIKeyQGPIZOMOFYQPIY-ZVHZXABRSA-N
MW396.54 g/mol
LogP5.17
Rot. Bonds4

About 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-phenylthiourea

1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-phenylthiourea (PubChem CID 50867465) has the molecular formula C22H25FN4S and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-phenylthiourea
PubChem CID50867465
Molecular FormulaC22H25FN4S
Molecular Weight396.54 g/mol
Exact Mass396.18
IUPAC Name1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-phenylthiourea
SMILESCCN1c2cc(F)c(/C=N/NC(=S)Nc3ccccc3)cc2C(C)=CC1(C)C
InChIInChI=1S/C22H25FN4S/c1-5-27-20-12-19(23)16(11-18(20)15(2)13-22(27,3)4)14-24-26-21(28)25-17-9-7-6-8-10-17/h6-14H,5H2,1-4H3,(H2,25,26,28)/b24-14+
InChIKeyQGPIZOMOFYQPIY-ZVHZXABRSA-N
XLogP5.17
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea
CID 50867343
1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-phenylthiourea
CID 50861324
N-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]hydroxylamine
CID 50867471
N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]pyridine-4-carboxamide
CID 50867469
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide
CID 50867527
N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 50867457
N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
CID 50867546
4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid
CID 50867552
N-[(E)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-3-phenylpropanamide
CID 50866726
N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 50869439
N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide
CID 50869212
3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid
CID 50867555

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-phenylthiourea (CID 50867465) is 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-phenylthiourea is CCN1c2cc(F)c(/C=N/NC(=S)Nc3ccccc3)cc2C(C)=CC1(C)C.
What is the InChIKey of 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-phenylthiourea?
The InChIKey is QGPIZOMOFYQPIY-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H25FN4S/c1-5-27-20-12-19(23)16(11-18(20)15(2)13-22(27,3)4)14-24-26-21(28)25-17-9-7-6-8-10-17/h6-14H,5H2,1-4H3,(H2,25,26,28)/b24-14+.
What are the key properties of 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-phenylthiourea?
1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-phenylthiourea has a molecular weight of 396.54 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 50867465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).