1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiourea

C21H26N4S — CID 50858282

IUPAC1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiourea
SMILESCC1CC(C)(C)N(C)c2ccc(/C=N/NC(=S)Nc3ccccc3)cc21
InChIInChI=1S/C21H26N4S/c1-15-13-21(2,3)25(4)19-11-10-16(12-18(15)19)14-22-24-20(26)23-17-8-6-5-7-9-17/h5-12,14-15H,13H2,1-4H3,(H2,23,24,26)/b22-14+
InChIKeyRHRIWDQIFUSTON-HYARGMPZSA-N
MW366.53 g/mol
LogP4.73
Rot. Bonds3

About 1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiourea

1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiourea (PubChem CID 50858282) has the molecular formula C21H26N4S and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiourea
PubChem CID50858282
Molecular FormulaC21H26N4S
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC Name1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiourea
SMILESCC1CC(C)(C)N(C)c2ccc(/C=N/NC(=S)Nc3ccccc3)cc21
InChIInChI=1S/C21H26N4S/c1-15-13-21(2,3)25(4)19-11-10-16(12-18(15)19)14-22-24-20(26)23-17-8-6-5-7-9-17/h5-12,14-15H,13H2,1-4H3,(H2,23,24,26)/b22-14+
InChIKeyRHRIWDQIFUSTON-HYARGMPZSA-N
XLogP4.73
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.73
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-phenyl-3-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea
CID 133170319
1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea
CID 50858288
1-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylthiourea
CID 99886483
N-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline
CID 75560608
N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide
CID 99885591
1-phenyl-3-[(E)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea
CID 50862117
4-methyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50858351
N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridine-2-carboxamide
CID 99885543
N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]naphthalene-2-carboxamide
CID 133170197
1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea
CID 99885758
4-[(2E)-2-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]hydrazinyl]benzoic acid
CID 50858355
1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-phenylthiourea
CID 50861324

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiourea?
The IUPAC name of 1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiourea (CID 50858282) is 1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiourea?
The canonical SMILES for 1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiourea is CC1CC(C)(C)N(C)c2ccc(/C=N/NC(=S)Nc3ccccc3)cc21.
What is the InChIKey of 1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiourea?
The InChIKey is RHRIWDQIFUSTON-HYARGMPZSA-N. The full InChI is InChI=1S/C21H26N4S/c1-15-13-21(2,3)25(4)19-11-10-16(12-18(15)19)14-22-24-20(26)23-17-8-6-5-7-9-17/h5-12,14-15H,13H2,1-4H3,(H2,23,24,26)/b22-14+.
What are the key properties of 1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiourea?
1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiourea has a molecular weight of 366.53 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiourea is sourced from PubChem (CID 50858282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).