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

C18H16Cl3N3O3S — CID 4500967

IUPACN-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)NNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H16Cl3N3O3S/c19-12-4-1-3-11(9-12)17(26)23-24-18(28)22-16(25)5-2-8-27-15-7-6-13(20)10-14(15)21/h1,3-4,6-7,9-10H,2,5,8H2,(H,23,26)(H2,22,24,25,28)
InChIKeyNUDSOCLLRBBETB-UHFFFAOYSA-N
MW460.77 g/mol
LogP4.14
Rot. Bonds6

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

N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide (PubChem CID 4500967) has the molecular formula C18H16Cl3N3O3S and a molecular weight of 460.77 g/mol. Its IUPAC name is N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide.

Molecular Properties

Compound NameN-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
PubChem CID4500967
Molecular FormulaC18H16Cl3N3O3S
Molecular Weight460.77 g/mol
Exact Mass459.00
IUPAC NameN-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)NNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H16Cl3N3O3S/c19-12-4-1-3-11(9-12)17(26)23-24-18(28)22-16(25)5-2-8-27-15-7-6-13(20)10-14(15)21/h1,3-4,6-7,9-10H,2,5,8H2,(H,23,26)(H2,22,24,25,28)
InChIKeyNUDSOCLLRBBETB-UHFFFAOYSA-N
XLogP4.14
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.77
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide
CID 4500973
N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide
CID 3301009
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)butanoylamino]carbamothioyl]-3-ethoxybenzamide
CID 4957804
4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
CID 54785867
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
CID 4923094
4-(2,4-dichlorophenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]butanamide
CID 4500960
methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188469
propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate
CID 4933729
3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide
CID 4509819
3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide
CID 4511141

Frequently Asked Questions

What is the IUPAC name of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide?
The IUPAC name of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide (CID 4500967) is N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide.
What is the SMILES notation for N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide?
The canonical SMILES for N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide is O=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)NNC(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide?
The InChIKey is NUDSOCLLRBBETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3N3O3S/c19-12-4-1-3-11(9-12)17(26)23-24-18(28)22-16(25)5-2-8-27-15-7-6-13(20)10-14(15)21/h1,3-4,6-7,9-10H,2,5,8H2,(H,23,26)(H2,22,24,25,28).
What are the key properties of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide?
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide has a molecular weight of 460.77 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide is sourced from PubChem (CID 4500967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).