N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide

C25H22Cl2N4O4S — CID 3301009

IUPACN-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H22Cl2N4O4S/c26-18-10-13-21(20(27)15-18)35-14-4-7-22(32)29-25(36)31-30-24(34)17-8-11-19(12-9-17)28-23(33)16-5-2-1-3-6-16/h1-3,5-6,8-13,15H,4,7,14H2,(H,28,33)(H,30,34)(H2,29,31,32,36)
InChIKeyYAKYBAIPSLNQQK-UHFFFAOYSA-N
MW545.45 g/mol
LogP4.74
Rot. Bonds8

About N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide

N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide (PubChem CID 3301009) has the molecular formula C25H22Cl2N4O4S and a molecular weight of 545.45 g/mol. Its IUPAC name is N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide
PubChem CID3301009
Molecular FormulaC25H22Cl2N4O4S
Molecular Weight545.45 g/mol
Exact Mass544.07
IUPAC NameN-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H22Cl2N4O4S/c26-18-10-13-21(20(27)15-18)35-14-4-7-22(32)29-25(36)31-30-24(34)17-8-11-19(12-9-17)28-23(33)16-5-2-1-3-6-16/h1-3,5-6,8-13,15H,4,7,14H2,(H,28,33)(H,30,34)(H2,29,31,32,36)
InChIKeyYAKYBAIPSLNQQK-UHFFFAOYSA-N
XLogP4.74
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.45
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4500967
N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]benzamide
CID 17235361
4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide
CID 4500973
N-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]benzamide
CID 3293473
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
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-phenylbenzohydrazide
CID 3267153
4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide
CID 17340529
4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 4501278
4-(2,4-dichlorophenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]butanamide
CID 4500960
methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188469
butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188471

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide?
The IUPAC name of N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide (CID 3301009) is N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide is O=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide?
The InChIKey is YAKYBAIPSLNQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O4S/c26-18-10-13-21(20(27)15-18)35-14-4-7-22(32)29-25(36)31-30-24(34)17-8-11-19(12-9-17)28-23(33)16-5-2-1-3-6-16/h1-3,5-6,8-13,15H,4,7,14H2,(H,28,33)(H,30,34)(H2,29,31,32,36).
What are the key properties of N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide?
N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide has a molecular weight of 545.45 g/mol, XLogP of 4.74, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 3301009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).