[4-(N-formyl-4-nitroanilino)-4-oxobutan-2-yl] N,N'-diamino-N-phenylcarbamimidothioate

C18H20N6O4S — CID 145176562

IUPAC[4-(N-formyl-4-nitroanilino)-4-oxobutan-2-yl] N,N'-diamino-N-phenylcarbamimidothioate
SMILESCC(CC(=O)N(C=O)c1ccc([N+](=O)[O-])cc1)S/C(=N/N)N(N)c1ccccc1
InChIInChI=1S/C18H20N6O4S/c1-13(29-18(21-19)23(20)15-5-3-2-4-6-15)11-17(26)22(12-25)14-7-9-16(10-8-14)24(27)28/h2-10,12-13H,11,19-20H2,1H3/b21-18+
InChIKeyVQLSDKKQSNPFRE-DYTRJAOYSA-N
MW416.46 g/mol
LogP2.21
Rot. Bonds7

About [4-(N-formyl-4-nitroanilino)-4-oxobutan-2-yl] N,N'-diamino-N-phenylcarbamimidothioate

[4-(N-formyl-4-nitroanilino)-4-oxobutan-2-yl] N,N'-diamino-N-phenylcarbamimidothioate (PubChem CID 145176562) has the molecular formula C18H20N6O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is [4-(N-formyl-4-nitroanilino)-4-oxobutan-2-yl] N,N'-diamino-N-phenylcarbamimidothioate.

Molecular Properties

Compound Name[4-(N-formyl-4-nitroanilino)-4-oxobutan-2-yl] N,N'-diamino-N-phenylcarbamimidothioate
PubChem CID145176562
Molecular FormulaC18H20N6O4S
Molecular Weight416.46 g/mol
Exact Mass416.13
IUPAC Name[4-(N-formyl-4-nitroanilino)-4-oxobutan-2-yl] N,N'-diamino-N-phenylcarbamimidothioate
SMILESCC(CC(=O)N(C=O)c1ccc([N+](=O)[O-])cc1)S/C(=N/N)N(N)c1ccccc1
InChIInChI=1S/C18H20N6O4S/c1-13(29-18(21-19)23(20)15-5-3-2-4-6-15)11-17(26)22(12-25)14-7-9-16(10-8-14)24(27)28/h2-10,12-13H,11,19-20H2,1H3/b21-18+
InChIKeyVQLSDKKQSNPFRE-DYTRJAOYSA-N
XLogP2.21
TPSA148.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

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N-methyl-4-nitro-N-phenylaniline
CID 11287619
N-amino-N-(4-nitrophenyl)formamide
CID 88681644
ethyl (E,1E)-4-(dimethylamino)-3-(4-nitrophenyl)-2-phenylbut-3-enehydrazonate
CID 88830023
4-nitro-N-(4-propan-2-ylphenyl)benzohydrazide
CID 54315898
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
2-(dimethylamino)-N-(4-nitrophenyl)-N-propan-2-ylacetamide
CID 23507202
1-methanehydrazonoyl-3-(4-nitrophenyl)-1-phenylthiourea
CID 71390613
ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
N-methyl-N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 41161935
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate
CID 7149018

Frequently Asked Questions

What is the IUPAC name of [4-(N-formyl-4-nitroanilino)-4-oxobutan-2-yl] N,N'-diamino-N-phenylcarbamimidothioate?
The IUPAC name of [4-(N-formyl-4-nitroanilino)-4-oxobutan-2-yl] N,N'-diamino-N-phenylcarbamimidothioate (CID 145176562) is [4-(N-formyl-4-nitroanilino)-4-oxobutan-2-yl] N,N'-diamino-N-phenylcarbamimidothioate.
What is the SMILES notation for [4-(N-formyl-4-nitroanilino)-4-oxobutan-2-yl] N,N'-diamino-N-phenylcarbamimidothioate?
The canonical SMILES for [4-(N-formyl-4-nitroanilino)-4-oxobutan-2-yl] N,N'-diamino-N-phenylcarbamimidothioate is CC(CC(=O)N(C=O)c1ccc([N+](=O)[O-])cc1)S/C(=N/N)N(N)c1ccccc1.
What is the InChIKey of [4-(N-formyl-4-nitroanilino)-4-oxobutan-2-yl] N,N'-diamino-N-phenylcarbamimidothioate?
The InChIKey is VQLSDKKQSNPFRE-DYTRJAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S/c1-13(29-18(21-19)23(20)15-5-3-2-4-6-15)11-17(26)22(12-25)14-7-9-16(10-8-14)24(27)28/h2-10,12-13H,11,19-20H2,1H3/b21-18+.
What are the key properties of [4-(N-formyl-4-nitroanilino)-4-oxobutan-2-yl] N,N'-diamino-N-phenylcarbamimidothioate?
[4-(N-formyl-4-nitroanilino)-4-oxobutan-2-yl] N,N'-diamino-N-phenylcarbamimidothioate has a molecular weight of 416.46 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-formyl-4-nitroanilino)-4-oxobutan-2-yl] N,N'-diamino-N-phenylcarbamimidothioate is sourced from PubChem (CID 145176562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).