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

C25H23N7O3S — CID 146681673

IUPAC1-(benzylideneamino)-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea
SMILESCN(C)CN1C(=O)/C(=N\c2ccc(NC(=S)NN=Cc3ccccc3)cc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C25H23N7O3S/c1-30(2)16-31-22-13-12-20(32(34)35)14-21(22)23(24(31)33)27-18-8-10-19(11-9-18)28-25(36)29-26-15-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3,(H2,28,29,36)/b26-15?,27-23-
InChIKeyDYKCHZCMOJVVHL-DXIQSQBPSA-N
MW501.57 g/mol
LogP3.90
Rot. Bonds7

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

1-(benzylideneamino)-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea (PubChem CID 146681673) has the molecular formula C25H23N7O3S and a molecular weight of 501.57 g/mol. Its IUPAC name is 1-(benzylideneamino)-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea.

Molecular Properties

Compound Name1-(benzylideneamino)-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea
PubChem CID146681673
Molecular FormulaC25H23N7O3S
Molecular Weight501.57 g/mol
Exact Mass501.16
IUPAC Name1-(benzylideneamino)-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea
SMILESCN(C)CN1C(=O)/C(=N\c2ccc(NC(=S)NN=Cc3ccccc3)cc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C25H23N7O3S/c1-30(2)16-31-22-13-12-20(32(34)35)14-21(22)23(24(31)33)27-18-8-10-19(11-9-18)28-25(36)29-26-15-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3,(H2,28,29,36)/b26-15?,27-23-
InChIKeyDYKCHZCMOJVVHL-DXIQSQBPSA-N
XLogP3.90
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzylideneamino)-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea?
The IUPAC name of 1-(benzylideneamino)-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea (CID 146681673) is 1-(benzylideneamino)-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea.
What is the SMILES notation for 1-(benzylideneamino)-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea?
The canonical SMILES for 1-(benzylideneamino)-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea is CN(C)CN1C(=O)/C(=N\c2ccc(NC(=S)NN=Cc3ccccc3)cc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(benzylideneamino)-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea?
The InChIKey is DYKCHZCMOJVVHL-DXIQSQBPSA-N. The full InChI is InChI=1S/C25H23N7O3S/c1-30(2)16-31-22-13-12-20(32(34)35)14-21(22)23(24(31)33)27-18-8-10-19(11-9-18)28-25(36)29-26-15-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3,(H2,28,29,36)/b26-15?,27-23-.
What are the key properties of 1-(benzylideneamino)-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea?
1-(benzylideneamino)-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea has a molecular weight of 501.57 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylideneamino)-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea is sourced from PubChem (CID 146681673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).