4-(2,4-dichlorophenoxy)-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide

C19H18Cl2IN3O4S — CID 4501147

IUPAC4-(2,4-dichlorophenoxy)-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1I
InChIInChI=1S/C19H18Cl2IN3O4S/c1-28-16-6-4-11(9-14(16)22)18(27)24-25-19(30)23-17(26)3-2-8-29-15-7-5-12(20)10-13(15)21/h4-7,9-10H,2-3,8H2,1H3,(H,24,27)(H2,23,25,26,30)
InChIKeyCSVZPFVTAZHBHG-UHFFFAOYSA-N
MW582.25 g/mol
LogP4.10
Rot. Bonds7

About 4-(2,4-dichlorophenoxy)-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide

4-(2,4-dichlorophenoxy)-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide (PubChem CID 4501147) has the molecular formula C19H18Cl2IN3O4S and a molecular weight of 582.25 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide
PubChem CID4501147
Molecular FormulaC19H18Cl2IN3O4S
Molecular Weight582.25 g/mol
Exact Mass580.94
IUPAC Name4-(2,4-dichlorophenoxy)-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1I
InChIInChI=1S/C19H18Cl2IN3O4S/c1-28-16-6-4-11(9-14(16)22)18(27)24-25-19(30)23-17(26)3-2-8-29-15-7-5-12(20)10-13(15)21/h4-7,9-10H,2-3,8H2,1H3,(H,24,27)(H2,23,25,26,30)
InChIKeyCSVZPFVTAZHBHG-UHFFFAOYSA-N
XLogP4.10
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.25
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide with MolForge

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Related Compounds

N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4500967
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4501479
4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide
CID 4500973
N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide
CID 3301009
3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4956198
3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide
CID 4511141
4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
CID 3250470
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
CID 4923094
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-methylbenzohydrazide
CID 3270892
propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate
CID 4933729
5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 17350574
4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide
CID 17340529

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide (CID 4501147) is 4-(2,4-dichlorophenoxy)-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide is COc1ccc(C(=O)NNC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1I.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide?
The InChIKey is CSVZPFVTAZHBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2IN3O4S/c1-28-16-6-4-11(9-14(16)22)18(27)24-25-19(30)23-17(26)3-2-8-29-15-7-5-12(20)10-13(15)21/h4-7,9-10H,2-3,8H2,1H3,(H,24,27)(H2,23,25,26,30).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide?
4-(2,4-dichlorophenoxy)-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide has a molecular weight of 582.25 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide is sourced from PubChem (CID 4501147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).