1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-methylphenyl)methylideneamino]thiourea

C26H25N7O3S — CID 146681678

About 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-methylphenyl)methylideneamino]thiourea

1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-methylphenyl)methylideneamino]thiourea (PubChem CID 146681678) has the molecular formula C26H25N7O3S and a molecular weight of 515.60 g/mol. Its IUPAC name is 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-methylphenyl)methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-methylphenyl)methylideneamino]thiourea
• PubChem CID: 146681678
• Molecular Formula: C26H25N7O3S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.17
• IUPAC Name: 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-methylphenyl)methylideneamino]thiourea
• SMILES: Cc1ccc(C=NNC(=S)Nc2ccc(/N=C3\C(=O)N(CN(C)C)c4ccc([N+](=O)[O-])cc43)cc2)cc1
• InChI: InChI=1S/C26H25N7O3S/c1-17-4-6-18(7-5-17)15-27-30-26(37)29-20-10-8-19(9-11-20)28-24-22-14-21(33(35)36)12-13-23(22)32(25(24)34)16-31(2)3/h4-15H,16H2,1-3H3,(H2,29,30,37)/b27-15?,28-24-
• InChIKey: VWFMUDJWIRGBOX-FOMGGBCHSA-N
• XLogP: 4.21
• TPSA: 115.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-methylphenyl)methylideneamino]thiourea?

The IUPAC name of 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-methylphenyl)methylideneamino]thiourea (CID 146681678) is 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-methylphenyl)methylideneamino]thiourea.

What is the SMILES notation for 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-methylphenyl)methylideneamino]thiourea?

The canonical SMILES for 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-methylphenyl)methylideneamino]thiourea is Cc1ccc(C=NNC(=S)Nc2ccc(/N=C3\C(=O)N(CN(C)C)c4ccc([N+](=O)[O-])cc43)cc2)cc1.

What is the InChIKey of 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-methylphenyl)methylideneamino]thiourea?

The InChIKey is VWFMUDJWIRGBOX-FOMGGBCHSA-N. The full InChI is InChI=1S/C26H25N7O3S/c1-17-4-6-18(7-5-17)15-27-30-26(37)29-20-10-8-19(9-11-20)28-24-22-14-21(33(35)36)12-13-23(22)32(25(24)34)16-31(2)3/h4-15H,16H2,1-3H3,(H2,29,30,37)/b27-15?,28-24-.

What are the key properties of 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-methylphenyl)methylideneamino]thiourea?

1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-methylphenyl)methylideneamino]thiourea has a molecular weight of 515.60 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-methylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 146681678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).