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

C27H28N8O3S — CID 146681692

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

1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]thiourea (PubChem CID 146681692) has the molecular formula C27H28N8O3S and a molecular weight of 544.64 g/mol. Its IUPAC name is 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]thiourea
• PubChem CID: 146681692
• Molecular Formula: C27H28N8O3S
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.20
• IUPAC Name: 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]thiourea
• SMILES: CN(C)CN1C(=O)/C(=N\c2ccc(NC(=S)NN=Cc3ccc(N(C)C)cc3)cc2)c2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C27H28N8O3S/c1-32(2)17-34-24-14-13-22(35(37)38)15-23(24)25(26(34)36)29-19-7-9-20(10-8-19)30-27(39)31-28-16-18-5-11-21(12-6-18)33(3)4/h5-16H,17H2,1-4H3,(H2,30,31,39)/b28-16?,29-25-
• InChIKey: JOXLNLNCUOAVLG-BPXRSRAGSA-N
• XLogP: 3.97
• TPSA: 118.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(dimethylamino)phenyl]methylideneamino]thiourea?

The IUPAC name of 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]thiourea (CID 146681692) is 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]thiourea.

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

The canonical SMILES for 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]thiourea is CN(C)CN1C(=O)/C(=N\c2ccc(NC(=S)NN=Cc3ccc(N(C)C)cc3)cc2)c2cc([N+](=O)[O-])ccc21.

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

The InChIKey is JOXLNLNCUOAVLG-BPXRSRAGSA-N. The full InChI is InChI=1S/C27H28N8O3S/c1-32(2)17-34-24-14-13-22(35(37)38)15-23(24)25(26(34)36)29-19-7-9-20(10-8-19)30-27(39)31-28-16-18-5-11-21(12-6-18)33(3)4/h5-16H,17H2,1-4H3,(H2,30,31,39)/b28-16?,29-25-.

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

1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]thiourea has a molecular weight of 544.64 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-(dimethylamino)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 146681692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).