3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide

C19H18BrCl2N3O3S — CID 4511141

IUPAC3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C19H18BrCl2N3O3S/c1-11-4-5-12(9-14(11)20)18(27)23-19(29)25-24-17(26)3-2-8-28-16-7-6-13(21)10-15(16)22/h4-7,9-10H,2-3,8H2,1H3,(H,24,26)(H2,23,25,27,29)
InChIKeyHDOLROUMNVUCKJ-UHFFFAOYSA-N
MW519.25 g/mol
LogP4.56
Rot. Bonds6

About 3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide

3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide (PubChem CID 4511141) has the molecular formula C19H18BrCl2N3O3S and a molecular weight of 519.25 g/mol. Its IUPAC name is 3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide
PubChem CID4511141
Molecular FormulaC19H18BrCl2N3O3S
Molecular Weight519.25 g/mol
Exact Mass516.96
IUPAC Name3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C19H18BrCl2N3O3S/c1-11-4-5-12(9-14(11)20)18(27)23-19(29)25-24-17(26)3-2-8-28-16-7-6-13(21)10-15(16)22/h4-7,9-10H,2-3,8H2,1H3,(H,24,26)(H2,23,25,27,29)
InChIKeyHDOLROUMNVUCKJ-UHFFFAOYSA-N
XLogP4.56
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.25
LogP ≤ 54.56
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

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
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide
CID 4934626
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949543
2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide
CID 3494955
3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide
CID 4959624
3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17357122
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
CID 4923094
3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
CID 4956187
2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide
CID 4941766
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-methylbenzohydrazide
CID 3270892
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4500967

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide (CID 4511141) is 3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1Br.
What is the InChIKey of 3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide?
The InChIKey is HDOLROUMNVUCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrCl2N3O3S/c1-11-4-5-12(9-14(11)20)18(27)23-19(29)25-24-17(26)3-2-8-28-16-7-6-13(21)10-15(16)22/h4-7,9-10H,2-3,8H2,1H3,(H,24,26)(H2,23,25,27,29).
What are the key properties of 3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide?
3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide has a molecular weight of 519.25 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 4511141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).