4-(2,4-dichlorophenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]butanamide

C18H16Cl2N4O5S — CID 4500960

IUPAC4-(2,4-dichlorophenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16Cl2N4O5S/c19-11-7-8-15(13(20)10-11)29-9-3-6-16(25)21-18(30)23-22-17(26)12-4-1-2-5-14(12)24(27)28/h1-2,4-5,7-8,10H,3,6,9H2,(H,22,26)(H2,21,23,25,30)
InChIKeyDHAJCROPOFBPST-UHFFFAOYSA-N
MW471.32 g/mol
LogP3.40
Rot. Bonds7

About 4-(2,4-dichlorophenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]butanamide

4-(2,4-dichlorophenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]butanamide (PubChem CID 4500960) has the molecular formula C18H16Cl2N4O5S and a molecular weight of 471.32 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]butanamide
PubChem CID4500960
Molecular FormulaC18H16Cl2N4O5S
Molecular Weight471.32 g/mol
Exact Mass470.02
IUPAC Name4-(2,4-dichlorophenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16Cl2N4O5S/c19-11-7-8-15(13(20)10-11)29-9-3-6-16(25)21-18(30)23-22-17(26)12-4-1-2-5-14(12)24(27)28/h1-2,4-5,7-8,10H,3,6,9H2,(H,22,26)(H2,21,23,25,30)
InChIKeyDHAJCROPOFBPST-UHFFFAOYSA-N
XLogP3.40
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.32
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze 4-(2,4-dichlorophenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]butanamide with MolForge

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Related Compounds

N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4500967
N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide
CID 3301009
4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide
CID 4500973
2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide
CID 4941766
N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide
CID 4947300
4-chloro-N'-[4-(2,4-dichlorophenoxy)butanoyl]-3-nitrobenzohydrazide
CID 3382871
2,4-dichloro-N'-(2-nitrobenzoyl)benzohydrazide
CID 4507508
3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide
CID 4509819
N'-[4-(2,4-dichlorophenoxy)butanoyl]-2-(2-methoxyethoxy)benzohydrazide
CID 17355597
4-(2,4-dichlorophenoxy)-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide
CID 4501147
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4501479
4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
CID 54785867

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]butanamide (CID 4500960) is 4-(2,4-dichlorophenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]butanamide is O=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]butanamide?
The InChIKey is DHAJCROPOFBPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O5S/c19-11-7-8-15(13(20)10-11)29-9-3-6-16(25)21-18(30)23-22-17(26)12-4-1-2-5-14(12)24(27)28/h1-2,4-5,7-8,10H,3,6,9H2,(H,22,26)(H2,21,23,25,30).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]butanamide?
4-(2,4-dichlorophenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]butanamide has a molecular weight of 471.32 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]butanamide is sourced from PubChem (CID 4500960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).