1-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylthiourea

C21H25ClN4S — CID 99886483

About 1-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylthiourea

1-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylthiourea (PubChem CID 99886483) has the molecular formula C21H25ClN4S and a molecular weight of 400.98 g/mol. Its IUPAC name is 1-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylthiourea.

Molecular Properties

• Compound Name: 1-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylthiourea
• PubChem CID: 99886483
• Molecular Formula: C21H25ClN4S
• Molecular Weight: 400.98 g/mol
• Exact Mass: 400.15
• IUPAC Name: 1-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylthiourea
• SMILES: C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=N/NC(=S)Nc3ccccc3)cc21
• InChI: InChI=1S/C21H25ClN4S/c1-14-12-21(2,3)26(4)19-11-18(22)15(10-17(14)19)13-23-25-20(27)24-16-8-6-5-7-9-16/h5-11,13-14H,12H2,1-4H3,(H2,24,25,27)/b23-13+/t14-/m0/s1
• InChIKey: OHCLSFKVHFHJFO-WQEJZQBCSA-N
• XLogP: 5.38
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.98
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylthiourea?

The IUPAC name of 1-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylthiourea (CID 99886483) is 1-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylthiourea.

What is the SMILES notation for 1-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylthiourea?

The canonical SMILES for 1-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylthiourea is C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=N/NC(=S)Nc3ccccc3)cc21.

What is the InChIKey of 1-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylthiourea?

The InChIKey is OHCLSFKVHFHJFO-WQEJZQBCSA-N. The full InChI is InChI=1S/C21H25ClN4S/c1-14-12-21(2,3)26(4)19-11-18(22)15(10-17(14)19)13-23-25-20(27)24-16-8-6-5-7-9-16/h5-11,13-14H,12H2,1-4H3,(H2,24,25,27)/b23-13+/t14-/m0/s1.

What are the key properties of 1-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylthiourea?

1-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylthiourea has a molecular weight of 400.98 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 99886483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).