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

C18H16N5NaO3S2 — CID 146681619

IUPACsodium N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate
SMILESCN(C)CN1C(=O)/C(=N\c2ccc(NC(=S)[S-])cc2)c2cc([N+](=O)[O-])ccc21.[Na+]
InChIInChI=1S/C18H17N5O3S2.Na/c1-21(2)10-22-15-8-7-13(23(25)26)9-14(15)16(17(22)24)19-11-3-5-12(6-4-11)20-18(27)28;/h3-9H,10H2,1-2H3,(H2,20,27,28);/q;+1/p-1/b19-16-;
InChIKeyBUJVRNYWTDOPPX-JWJVXZKMSA-M
MW437.48 g/mol
LogP-0.17
Rot. Bonds5

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

sodium N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate (PubChem CID 146681619) has the molecular formula C18H16N5NaO3S2 and a molecular weight of 437.48 g/mol. Its IUPAC name is sodium N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate.

Molecular Properties

Compound Namesodium N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate
PubChem CID146681619
Molecular FormulaC18H16N5NaO3S2
Molecular Weight437.48 g/mol
Exact Mass437.06
IUPAC Namesodium N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate
SMILESCN(C)CN1C(=O)/C(=N\c2ccc(NC(=S)[S-])cc2)c2cc([N+](=O)[O-])ccc21.[Na+]
InChIInChI=1S/C18H17N5O3S2.Na/c1-21(2)10-22-15-8-7-13(23(25)26)9-14(15)16(17(22)24)19-11-3-5-12(6-4-11)20-18(27)28;/h3-9H,10H2,1-2H3,(H2,20,27,28);/q;+1/p-1/b19-16-;
InChIKeyBUJVRNYWTDOPPX-JWJVXZKMSA-M
XLogP-0.17
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 5-0.17
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'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-7-[(3Z)-3-methoxyimino-5-nitro-2-oxoindol-1-yl]heptanamide
CID 76328026
(3Z)-3-[(E)-(3-methyl-4-phenyl-thiazol-2-ylidene)hydrazono]-5-nitro-indolin-2-one
CID 176513832
(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
Methyl 4-(1-((dimethylamino)methyl)-5-nitro-2-oxoindolin-3-ylideneamino)phenylcarbamodithioate
CID 146681618
1-Benzylidene-4-(4-(1-((dimethylamino)methyl)-5-nitro-2-oxoindolin-3-ylideneamino)phenyl)thiosemicarbazide
CID 146681673
1-(4-Methylbenzylidene)-4-(4-(1-((dimethylamino)methyl)-5-nitro-2-oxoindolin-3-ylideneamino)phenyl) thiosemicarbazide
CID 146681678
1-(4-Chlorobenzylidene)-4-(4-(1-((dimethylamino)methyl)-5-nitro-2-oxoindolin-3-ylideneamino)phenyl) thiosemicarbazide
CID 146681680
1-(3-Methylbenzylidene)-4-(4-(1-((dimethylamino)methyl)-5-nitro-2-oxoindolin-3-ylideneamino)phenyl) thiosemicarbazide
CID 146681681
1-(3-Chlorobenzylidene)-4-(4-(1-((dimethylamino)methyl)-5-nitro-2-oxoindolin-3-ylideneamino)phenyl) thiosemicarbazide
CID 146681684
1-(4-(Dimethylamino)benzylidene)-4-(4-(1-((dimethylamino)methyl)-5-nitro-2-oxoindolin-3-ylideneamino) phenyl)thiosemicarbazide
CID 146681692

Frequently Asked Questions

What is the IUPAC name of sodium N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate?
The IUPAC name of sodium N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate (CID 146681619) is sodium N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate.
What is the SMILES notation for sodium N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate?
The canonical SMILES for sodium N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate is CN(C)CN1C(=O)/C(=N\c2ccc(NC(=S)[S-])cc2)c2cc([N+](=O)[O-])ccc21.[Na+].
What is the InChIKey of sodium N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate?
The InChIKey is BUJVRNYWTDOPPX-JWJVXZKMSA-M. The full InChI is InChI=1S/C18H17N5O3S2.Na/c1-21(2)10-22-15-8-7-13(23(25)26)9-14(15)16(17(22)24)19-11-3-5-12(6-4-11)20-18(27)28;/h3-9H,10H2,1-2H3,(H2,20,27,28);/q;+1/p-1/b19-16-;.
What are the key properties of sodium N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate?
sodium N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate has a molecular weight of 437.48 g/mol, XLogP of -0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[4-[[1-[(dimethylamino)methyl]-5-nitro-2-oxoindol-3-ylidene]amino]phenyl]carbamodithioate is sourced from PubChem (CID 146681619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).