1-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea

C17H16Br2N4O3S — CID 126378408

About 1-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea

1-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea (PubChem CID 126378408) has the molecular formula C17H16Br2N4O3S and a molecular weight of 516.22 g/mol. Its IUPAC name is 1-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

• Compound Name: 1-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
• PubChem CID: 126378408
• Molecular Formula: C17H16Br2N4O3S
• Molecular Weight: 516.22 g/mol
• Exact Mass: 513.93
• IUPAC Name: 1-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
• SMILES: CCNC(=S)N/N=C\c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1
• InChI: InChI=1S/C17H16Br2N4O3S/c1-2-20-17(27)22-21-9-12-7-14(18)16(15(19)8-12)26-10-11-4-3-5-13(6-11)23(24)25/h3-9H,2,10H2,1H3,(H2,20,22,27)/b21-9-
• InChIKey: WISRXIRFOQJTKD-NKVSQWTQSA-N
• XLogP: 4.52
• TPSA: 88.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.22
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?

The IUPAC name of 1-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea (CID 126378408) is 1-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea.

What is the SMILES notation for 1-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?

The canonical SMILES for 1-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C\c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1.

What is the InChIKey of 1-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?

The InChIKey is WISRXIRFOQJTKD-NKVSQWTQSA-N. The full InChI is InChI=1S/C17H16Br2N4O3S/c1-2-20-17(27)22-21-9-12-7-14(18)16(15(19)8-12)26-10-11-4-3-5-13(6-11)23(24)25/h3-9H,2,10H2,1H3,(H2,20,22,27)/b21-9-.

What are the key properties of 1-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?

1-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 516.22 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 126378408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).