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

C19H19N5O3S2 — CID 146681618

IUPACmethyl N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate
SMILESCSC(=S)Nc1ccc(/N=C2\C(=O)N(CN(C)C)c3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C19H19N5O3S2/c1-22(2)11-23-16-9-8-14(24(26)27)10-15(16)17(18(23)25)20-12-4-6-13(7-5-12)21-19(28)29-3/h4-10H,11H2,1-3H3,(H,21,28)/b20-17-
InChIKeyMONJSCPJNFUQEO-JZJYNLBNSA-N
MW429.53 g/mol
LogP3.64
Rot. Bonds5

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

methyl N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate (PubChem CID 146681618) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is methyl N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate
PubChem CID146681618
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC Namemethyl N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate
SMILESCSC(=S)Nc1ccc(/N=C2\C(=O)N(CN(C)C)c3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C19H19N5O3S2/c1-22(2)11-23-16-9-8-14(24(26)27)10-15(16)17(18(23)25)20-12-4-6-13(7-5-12)21-19(28)29-3/h4-10H,11H2,1-3H3,(H,21,28)/b20-17-
InChIKeyMONJSCPJNFUQEO-JZJYNLBNSA-N
XLogP3.64
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
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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Related Compounds

(2E)-3-cyclohexyl-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]thiazolidin-4-one
CID 135491400
(2E)-3-butyl-5-methyl-2-[(Z)-(5-nitro-2-oxo-indolin-3-ylidene)hydrazono]thiazolidin-4-one
CID 135491401
(2E)-3-cyclohexyl-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135993389
(3Z)-3-[(E)-[4-(4-fluorophenyl)-3-methyl-thiazol-2-ylidene]hydrazono]-5-nitro-indolin-2-one
CID 176513946
(3Z)-3-[(E)-[3-methyl-4-(p-tolyl)thiazol-2-ylidene]hydrazono]-5-nitro-indolin-2-one
CID 176513815
(3Z)-3-[(E)-(3-methyl-4-phenyl-thiazol-2-ylidene)hydrazono]-5-nitro-indolin-2-one
CID 176513832
(3Z)-3-[(E)-[3-methyl-4-(4-nitrophenyl)thiazol-2-ylidene]hydrazono]-5-nitro-indolin-2-one
CID 176514105
(3Z)-3-[(E)-[3-methyl-4-(4-phenylphenyl)thiazol-2-ylidene]hydrazono]-5-nitro-indolin-2-one
CID 176514126
(3Z)-3-[(E)-[3-methyl-4-(3-nitrophenyl)thiazol-2-ylidene]hydrazono]-5-nitro-indolin-2-one
CID 176514141
3-(4-Aminophenylimino)-5-nitroindolin-2-one
CID 146681530
3-(4-Aminophenylimino)-1-((dimethylamino)methyl)-5-nitroindolin-2-one
CID 146681572
Sodium-4-(1-((dimethylamino)methyl)-5-nitro-2-oxoindolin-3-ylideneamino)phenylcarbamodithioate
CID 146681619

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate?
The IUPAC name of methyl N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate (CID 146681618) is methyl N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate.
What is the SMILES notation for methyl N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate?
The canonical SMILES for methyl N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate is CSC(=S)Nc1ccc(/N=C2\C(=O)N(CN(C)C)c3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of methyl N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate?
The InChIKey is MONJSCPJNFUQEO-JZJYNLBNSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c1-22(2)11-23-16-9-8-14(24(26)27)10-15(16)17(18(23)25)20-12-4-6-13(7-5-12)21-19(28)29-3/h4-10H,11H2,1-3H3,(H,21,28)/b20-17-.
What are the key properties of methyl N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate?
methyl N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate has a molecular weight of 429.53 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate is sourced from PubChem (CID 146681618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).