N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide

C19H19BrClN3O4S — CID 4949414

IUPACN-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C19H19BrClN3O4S/c1-2-9-27-15-6-4-3-5-13(15)18(26)22-19(29)24-23-17(25)11-28-16-8-7-12(21)10-14(16)20/h3-8,10H,2,9,11H2,1H3,(H,23,25)(H2,22,24,26,29)
InChIKeyBOZVRAIEEWNCLT-UHFFFAOYSA-N
MW500.80 g/mol
LogP3.61
Rot. Bonds7

About N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide

N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide (PubChem CID 4949414) has the molecular formula C19H19BrClN3O4S and a molecular weight of 500.80 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide.

Molecular Properties

Compound NameN-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
PubChem CID4949414
Molecular FormulaC19H19BrClN3O4S
Molecular Weight500.80 g/mol
Exact Mass499.00
IUPAC NameN-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C19H19BrClN3O4S/c1-2-9-27-15-6-4-3-5-13(15)18(26)22-19(29)24-23-17(25)11-28-16-8-7-12(21)10-14(16)20/h3-8,10H,2,9,11H2,1H3,(H,23,25)(H2,22,24,26,29)
InChIKeyBOZVRAIEEWNCLT-UHFFFAOYSA-N
XLogP3.61
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.80
LogP ≤ 53.61
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

N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046013
5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352377
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide
CID 4941818
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide
CID 4926378
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356195
5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352392
2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide
CID 4941766
2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 4931749
3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343172
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949293
5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17343841
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944814

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide?
The IUPAC name of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide (CID 4949414) is N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide.
What is the SMILES notation for N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide?
The canonical SMILES for N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide is CCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide?
The InChIKey is BOZVRAIEEWNCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN3O4S/c1-2-9-27-15-6-4-3-5-13(15)18(26)22-19(29)24-23-17(25)11-28-16-8-7-12(21)10-14(16)20/h3-8,10H,2,9,11H2,1H3,(H,23,25)(H2,22,24,26,29).
What are the key properties of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide?
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide has a molecular weight of 500.80 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide is sourced from PubChem (CID 4949414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).