2-(2,4-dichlorophenoxy)-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide

C24H19Cl2N3O3S — CID 3510655

IUPAC2-(2,4-dichlorophenoxy)-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
SMILESCc1ccc2oc(-c3ccc(NC(=S)NC(=O)C(C)Oc4ccc(Cl)cc4Cl)cc3)nc2c1
InChIInChI=1S/C24H19Cl2N3O3S/c1-13-3-9-21-19(11-13)28-23(32-21)15-4-7-17(8-5-15)27-24(33)29-22(30)14(2)31-20-10-6-16(25)12-18(20)26/h3-12,14H,1-2H3,(H2,27,29,30,33)
InChIKeyAOAGUCYFUGVZBS-UHFFFAOYSA-N
MW500.41 g/mol
LogP6.39
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide

2-(2,4-dichlorophenoxy)-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide (PubChem CID 3510655) has the molecular formula C24H19Cl2N3O3S and a molecular weight of 500.41 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
PubChem CID3510655
Molecular FormulaC24H19Cl2N3O3S
Molecular Weight500.41 g/mol
Exact Mass499.05
IUPAC Name2-(2,4-dichlorophenoxy)-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
SMILESCc1ccc2oc(-c3ccc(NC(=S)NC(=O)C(C)Oc4ccc(Cl)cc4Cl)cc3)nc2c1
InChIInChI=1S/C24H19Cl2N3O3S/c1-13-3-9-21-19(11-13)28-23(32-21)15-4-7-17(8-5-15)27-24(33)29-22(30)14(2)31-20-10-6-16(25)12-18(20)26/h3-12,14H,1-2H3,(H2,27,29,30,33)
InChIKeyAOAGUCYFUGVZBS-UHFFFAOYSA-N
XLogP6.39
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 4691395
2-(2,4-dichlorophenoxy)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 3993465
N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4045497
2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 17099656
2-(2,4-dichlorophenoxy)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]propanamide
CID 4005269
2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 3531681
2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide
CID 4647669
N-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3368095
(2R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 2200168
3-chloro-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278747
2-(2,4-dichlorophenoxy)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17092674
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 4632539

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide (CID 3510655) is 2-(2,4-dichlorophenoxy)-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide is Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)C(C)Oc4ccc(Cl)cc4Cl)cc3)nc2c1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide?
The InChIKey is AOAGUCYFUGVZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O3S/c1-13-3-9-21-19(11-13)28-23(32-21)15-4-7-17(8-5-15)27-24(33)29-22(30)14(2)31-20-10-6-16(25)12-18(20)26/h3-12,14H,1-2H3,(H2,27,29,30,33).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide?
2-(2,4-dichlorophenoxy)-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide has a molecular weight of 500.41 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 3510655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).