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

C25H22N8O5S — CID 146681698

IUPAC1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-nitrophenyl)methylideneamino]thiourea
SMILESCN(C)CN1C(=O)/C(=N\c2ccc(NC(=S)NN=Cc3ccc([N+](=O)[O-])cc3)cc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C25H22N8O5S/c1-30(2)15-31-22-12-11-20(33(37)38)13-21(22)23(24(31)34)27-17-5-7-18(8-6-17)28-25(39)29-26-14-16-3-9-19(10-4-16)32(35)36/h3-14H,15H2,1-2H3,(H2,28,29,39)/b26-14?,27-23-
InChIKeyOXBRYYIEAFIOKG-TXNSPIBKSA-N
MW546.57 g/mol
LogP3.81
Rot. Bonds8

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

1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-nitrophenyl)methylideneamino]thiourea (PubChem CID 146681698) has the molecular formula C25H22N8O5S and a molecular weight of 546.57 g/mol. Its IUPAC name is 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-nitrophenyl)methylideneamino]thiourea
PubChem CID146681698
Molecular FormulaC25H22N8O5S
Molecular Weight546.57 g/mol
Exact Mass546.14
IUPAC Name1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-nitrophenyl)methylideneamino]thiourea
SMILESCN(C)CN1C(=O)/C(=N\c2ccc(NC(=S)NN=Cc3ccc([N+](=O)[O-])cc3)cc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C25H22N8O5S/c1-30(2)15-31-22-12-11-20(33(37)38)13-21(22)23(24(31)34)27-17-5-7-18(8-6-17)28-25(39)29-26-14-16-3-9-19(10-4-16)32(35)36/h3-14H,15H2,1-2H3,(H2,28,29,39)/b26-14?,27-23-
InChIKeyOXBRYYIEAFIOKG-TXNSPIBKSA-N
XLogP3.81
TPSA158.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-nitrophenyl)methylideneamino]thiourea (CID 146681698) is 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-nitrophenyl)methylideneamino]thiourea is CN(C)CN1C(=O)/C(=N\c2ccc(NC(=S)NN=Cc3ccc([N+](=O)[O-])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-nitrophenyl)methylideneamino]thiourea?
The InChIKey is OXBRYYIEAFIOKG-TXNSPIBKSA-N. The full InChI is InChI=1S/C25H22N8O5S/c1-30(2)15-31-22-12-11-20(33(37)38)13-21(22)23(24(31)34)27-17-5-7-18(8-6-17)28-25(39)29-26-14-16-3-9-19(10-4-16)32(35)36/h3-14H,15H2,1-2H3,(H2,28,29,39)/b26-14?,27-23-.
What are the key properties of 1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-nitrophenyl)methylideneamino]thiourea?
1-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]-3-[(4-nitrophenyl)methylideneamino]thiourea has a molecular weight of 546.57 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 146681698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).