1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C20H20BrN5O3S2 — CID 136773543

About 1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 136773543) has the molecular formula C20H20BrN5O3S2 and a molecular weight of 522.45 g/mol. Its IUPAC name is 1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
• PubChem CID: 136773543
• Molecular Formula: C20H20BrN5O3S2
• Molecular Weight: 522.45 g/mol
• Exact Mass: 521.02
• IUPAC Name: 1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
• SMILES: O=S(=O)(c1ccc(NC(=S)N/N=C\c2c[nH]c3ccc(Br)cc23)cc1)N1CCOCC1
• InChI: InChI=1S/C20H20BrN5O3S2/c21-15-1-6-19-18(11-15)14(12-22-19)13-23-25-20(30)24-16-2-4-17(5-3-16)31(27,28)26-7-9-29-10-8-26/h1-6,11-13,22H,7-10H2,(H2,24,25,30)/b23-13-
• InChIKey: YWMWXUDBIBZQGG-QRVIBDJDSA-N
• XLogP: 3.27
• TPSA: 98.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.45
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_urea_I(3)', 'substructure': 'N/A'}, {'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-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?

The IUPAC name of 1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 136773543) is 1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

What is the SMILES notation for 1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?

The canonical SMILES for 1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is O=S(=O)(c1ccc(NC(=S)N/N=C\c2c[nH]c3ccc(Br)cc23)cc1)N1CCOCC1.

What is the InChIKey of 1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?

The InChIKey is YWMWXUDBIBZQGG-QRVIBDJDSA-N. The full InChI is InChI=1S/C20H20BrN5O3S2/c21-15-1-6-19-18(11-15)14(12-22-19)13-23-25-20(30)24-16-2-4-17(5-3-16)31(27,28)26-7-9-29-10-8-26/h1-6,11-13,22H,7-10H2,(H2,24,25,30)/b23-13-.

What are the key properties of 1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?

1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 522.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 136773543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).