5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide

C20H20BrCl2N3O4S — CID 17352396

IUPAC5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)C(C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H20BrCl2N3O4S/c1-3-8-29-16-6-4-12(21)9-14(16)19(28)24-20(31)26-25-18(27)11(2)30-17-7-5-13(22)10-15(17)23/h4-7,9-11H,3,8H2,1-2H3,(H,25,27)(H2,24,26,28,31)
InChIKeyWSEYRMWTVFDJDS-UHFFFAOYSA-N
MW549.27 g/mol
LogP4.65
Rot. Bonds7

About 5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide

5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide (PubChem CID 17352396) has the molecular formula C20H20BrCl2N3O4S and a molecular weight of 549.27 g/mol. Its IUPAC name is 5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide
PubChem CID17352396
Molecular FormulaC20H20BrCl2N3O4S
Molecular Weight549.27 g/mol
Exact Mass546.97
IUPAC Name5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)C(C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H20BrCl2N3O4S/c1-3-8-29-16-6-4-12(21)9-14(16)19(28)24-20(31)26-25-18(27)11(2)30-17-7-5-13(22)10-15(17)23/h4-7,9-11H,3,8H2,1-2H3,(H,25,27)(H2,24,26,28,31)
InChIKeyWSEYRMWTVFDJDS-UHFFFAOYSA-N
XLogP4.65
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.27
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-butoxy-N'-[2-(2,4-dichlorophenoxy)propanoyl]benzohydrazide
CID 17350239
5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352377
5-bromo-N'-[2-(2,4-dichlorophenoxy)propanoyl]-2-hexoxybenzohydrazide
CID 17343512
5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352392
5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357668
5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 17343798
N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide
CID 40529986
5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide
CID 17169576
5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide
CID 17161975
5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352443
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2-(2,4-dichlorophenoxy)propanehydrazide
CID 4632856
N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4500273

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide?
The IUPAC name of 5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide (CID 17352396) is 5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide?
The canonical SMILES for 5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide is CCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)C(C)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide?
The InChIKey is WSEYRMWTVFDJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrCl2N3O4S/c1-3-8-29-16-6-4-12(21)9-14(16)19(28)24-20(31)26-25-18(27)11(2)30-17-7-5-13(22)10-15(17)23/h4-7,9-11H,3,8H2,1-2H3,(H,25,27)(H2,24,26,28,31).
What are the key properties of 5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide?
5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide has a molecular weight of 549.27 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide is sourced from PubChem (CID 17352396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).