N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-nitrobenzamide

C20H21N5O5S — CID 5089227

IUPACN-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-nitrobenzamide
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C20H21N5O5S/c1-12-3-8-16(13(2)11-12)21-17(26)9-10-18(27)23-24-20(31)22-19(28)14-4-6-15(7-5-14)25(29)30/h3-8,11H,9-10H2,1-2H3,(H,21,26)(H,23,27)(H2,22,24,28,31)
InChIKeyNYDIRXZSFXHARF-UHFFFAOYSA-N
MW443.49 g/mol
LogP2.27
Rot. Bonds6

About N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-nitrobenzamide

N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-nitrobenzamide (PubChem CID 5089227) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-nitrobenzamide
PubChem CID5089227
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC NameN-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-nitrobenzamide
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C20H21N5O5S/c1-12-3-8-16(13(2)11-12)21-17(26)9-10-18(27)23-24-20(31)22-19(28)14-4-6-15(7-5-14)25(29)30/h3-8,11H,9-10H2,1-2H3,(H,21,26)(H,23,27)(H2,22,24,28,31)
InChIKeyNYDIRXZSFXHARF-UHFFFAOYSA-N
XLogP2.27
TPSA142.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

N-(2,4-dimethylphenyl)-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanamide
CID 3505980
N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-fluorobenzamide
CID 5088528
N-(2,4-dimethylphenyl)-N'-[1-(4-nitrophenyl)ethylideneamino]butanediamide
CID 3352206
N-(2,4-dimethylphenyl)-2-(4-nitroanilino)acetamide
CID 9082075
N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide
CID 4659713
4-(2-butanoylhydrazinyl)-N-(2,4-dimethylphenyl)-4-oxobutanamide
CID 5199281
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 3464004
2,4-dimethyl-N-[(4-nitroanilino)carbamothioyl]benzamide
CID 4991494
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 2897777
N-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 7751857
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089043
N-[(2,4-dimethylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099918

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-nitrobenzamide (CID 5089227) is N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-nitrobenzamide is Cc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-nitrobenzamide?
The InChIKey is NYDIRXZSFXHARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-12-3-8-16(13(2)11-12)21-17(26)9-10-18(27)23-24-20(31)22-19(28)14-4-6-15(7-5-14)25(29)30/h3-8,11H,9-10H2,1-2H3,(H,21,26)(H,23,27)(H2,22,24,28,31).
What are the key properties of N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-nitrobenzamide?
N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-nitrobenzamide has a molecular weight of 443.49 g/mol, XLogP of 2.27, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 5089227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).