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

C22H27FN4S — CID 50861324

IUPAC1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-phenylthiourea
SMILESCCN1c2cc(F)c(/C=N/NC(=S)Nc3ccccc3)cc2C(C)CC1(C)C
InChIInChI=1S/C22H27FN4S/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/h6-12,14-15H,5,13H2,1-4H3,(H2,25,26,28)/b24-14+
InChIKeyXSQCQBCHQPXHKA-ZVHZXABRSA-N
MW398.55 g/mol
LogP5.26
Rot. Bonds4

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

1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-phenylthiourea (PubChem CID 50861324) has the molecular formula C22H27FN4S and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-phenylthiourea
PubChem CID50861324
Molecular FormulaC22H27FN4S
Molecular Weight398.55 g/mol
Exact Mass398.19
IUPAC Name1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-phenylthiourea
SMILESCCN1c2cc(F)c(/C=N/NC(=S)Nc3ccccc3)cc2C(C)CC1(C)C
InChIInChI=1S/C22H27FN4S/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/h6-12,14-15H,5,13H2,1-4H3,(H2,25,26,28)/b24-14+
InChIKeyXSQCQBCHQPXHKA-ZVHZXABRSA-N
XLogP5.26
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.26
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'}

Analyze 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-phenylthiourea with MolForge

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Launch Full Analysis

Related Compounds

N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-fluorobenzamide
CID 50861279
1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea
CID 50861519
1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-phenylthiourea
CID 50867465
1-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylthiourea
CID 99886483
2-cyano-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50861350
[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiourea
CID 50860564
N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-phenylacetamide
CID 50860662
1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiourea
CID 50858282
3-bromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50863341
3-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50863444
N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-iodobenzamide
CID 50863276
N-[4-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]phenyl]acetamide
CID 50863699

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-phenylthiourea (CID 50861324) is 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-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-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-phenylthiourea?
The InChIKey is XSQCQBCHQPXHKA-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H27FN4S/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/h6-12,14-15H,5,13H2,1-4H3,(H2,25,26,28)/b24-14+.
What are the key properties of 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-phenylthiourea?
1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-phenylthiourea has a molecular weight of 398.55 g/mol, XLogP of 5.26, 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-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 50861324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).