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

C25H22ClN7O3S — CID 146681680

IUPAC1-[(4-chlorophenyl)methylideneamino]-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea
SMILESCN(C)CN1C(=O)/C(=N\c2ccc(NC(=S)NN=Cc3ccc(Cl)cc3)cc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C25H22ClN7O3S/c1-31(2)15-32-22-12-11-20(33(35)36)13-21(22)23(24(32)34)28-18-7-9-19(10-8-18)29-25(37)30-27-14-16-3-5-17(26)6-4-16/h3-14H,15H2,1-2H3,(H2,29,30,37)/b27-14?,28-23-
InChIKeyNNMQVEVQIKMNAM-BWXTTYFESA-N
MW536.02 g/mol
LogP4.56
Rot. Bonds7

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

1-[(4-chlorophenyl)methylideneamino]-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea (PubChem CID 146681680) has the molecular formula C25H22ClN7O3S and a molecular weight of 536.02 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylideneamino]-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylideneamino]-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea
PubChem CID146681680
Molecular FormulaC25H22ClN7O3S
Molecular Weight536.02 g/mol
Exact Mass535.12
IUPAC Name1-[(4-chlorophenyl)methylideneamino]-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea
SMILESCN(C)CN1C(=O)/C(=N\c2ccc(NC(=S)NN=Cc3ccc(Cl)cc3)cc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C25H22ClN7O3S/c1-31(2)15-32-22-12-11-20(33(35)36)13-21(22)23(24(32)34)28-18-7-9-19(10-8-18)29-25(37)30-27-14-16-3-5-17(26)6-4-16/h3-14H,15H2,1-2H3,(H2,29,30,37)/b27-14?,28-23-
InChIKeyNNMQVEVQIKMNAM-BWXTTYFESA-N
XLogP4.56
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.02
LogP ≤ 54.56
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-[(4-chlorophenyl)methylideneamino]-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methylideneamino]-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea (CID 146681680) is 1-[(4-chlorophenyl)methylideneamino]-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methylideneamino]-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methylideneamino]-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=Cc3ccc(Cl)cc3)cc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-[(4-chlorophenyl)methylideneamino]-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea?
The InChIKey is NNMQVEVQIKMNAM-BWXTTYFESA-N. The full InChI is InChI=1S/C25H22ClN7O3S/c1-31(2)15-32-22-12-11-20(33(35)36)13-21(22)23(24(32)34)28-18-7-9-19(10-8-18)29-25(37)30-27-14-16-3-5-17(26)6-4-16/h3-14H,15H2,1-2H3,(H2,29,30,37)/b27-14?,28-23-.
What are the key properties of 1-[(4-chlorophenyl)methylideneamino]-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea?
1-[(4-chlorophenyl)methylideneamino]-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea has a molecular weight of 536.02 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylideneamino]-3-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]thiourea is sourced from PubChem (CID 146681680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).