N-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide

C19H17Cl2N5O6S — CID 4509200

IUPACN-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
SMILESO=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17Cl2N5O6S/c20-11-1-6-15(14(21)9-11)22-16(27)7-8-17(28)24-25-19(33)23-18(29)10-32-13-4-2-12(3-5-13)26(30)31/h1-6,9H,7-8,10H2,(H,22,27)(H,24,28)(H2,23,25,29,33)
InChIKeyWICFHORRGOJJBE-UHFFFAOYSA-N
MW514.35 g/mol
LogP2.72
Rot. Bonds8

About N-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide

N-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide (PubChem CID 4509200) has the molecular formula C19H17Cl2N5O6S and a molecular weight of 514.35 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
PubChem CID4509200
Molecular FormulaC19H17Cl2N5O6S
Molecular Weight514.35 g/mol
Exact Mass513.03
IUPAC NameN-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
SMILESO=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17Cl2N5O6S/c20-11-1-6-15(14(21)9-11)22-16(27)7-8-17(28)24-25-19(33)23-18(29)10-32-13-4-2-12(3-5-13)26(30)31/h1-6,9H,7-8,10H2,(H,22,27)(H,24,28)(H2,23,25,29,33)
InChIKeyWICFHORRGOJJBE-UHFFFAOYSA-N
XLogP2.72
TPSA151.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.35
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-chloro-4-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 2832007
N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide
CID 4659713
4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
CID 4505747
2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3307651
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509204
N-(2,5-dichlorophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632332
2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide
CID 4632526
1-(2,4-dichlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea
CID 3309711
2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide
CID 3540219
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 5090258
2-(4-bromophenoxy)-N-[2-(2-chloro-4-nitroanilino)ethylcarbamothioyl]acetamide
CID 3392317
2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 4508872

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide?
The IUPAC name of N-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide (CID 4509200) is N-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide is O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide?
The InChIKey is WICFHORRGOJJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O6S/c20-11-1-6-15(14(21)9-11)22-16(27)7-8-17(28)24-25-19(33)23-18(29)10-32-13-4-2-12(3-5-13)26(30)31/h1-6,9H,7-8,10H2,(H,22,27)(H,24,28)(H2,23,25,29,33).
What are the key properties of N-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide?
N-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide has a molecular weight of 514.35 g/mol, XLogP of 2.72, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide is sourced from PubChem (CID 4509200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).