2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetic acid

C17H15Cl2N3O4S — CID 15907989

IUPAC2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetic acid
SMILESCC(=O)Nc1ccc(NC(=S)Nc2cc(Cl)c(OCC(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C17H15Cl2N3O4S/c1-9(23)20-10-2-4-11(5-3-10)21-17(27)22-12-6-13(18)16(14(19)7-12)26-8-15(24)25/h2-7H,8H2,1H3,(H,20,23)(H,24,25)(H2,21,22,27)
InChIKeyMFQYCZUGKJGRBX-UHFFFAOYSA-N
MW428.30 g/mol
LogP4.22
Rot. Bonds6

About 2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetic acid

2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetic acid (PubChem CID 15907989) has the molecular formula C17H15Cl2N3O4S and a molecular weight of 428.30 g/mol. Its IUPAC name is 2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetic acid
PubChem CID15907989
Molecular FormulaC17H15Cl2N3O4S
Molecular Weight428.30 g/mol
Exact Mass427.02
IUPAC Name2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetic acid
SMILESCC(=O)Nc1ccc(NC(=S)Nc2cc(Cl)c(OCC(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C17H15Cl2N3O4S/c1-9(23)20-10-2-4-11(5-3-10)21-17(27)22-12-6-13(18)16(14(19)7-12)26-8-15(24)25/h2-7H,8H2,1H3,(H,20,23)(H,24,25)(H2,21,22,27)
InChIKeyMFQYCZUGKJGRBX-UHFFFAOYSA-N
XLogP4.22
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954830
N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954823
2-[4-[(Z)-(acetylhydrazinylidene)methyl]-2,6-dichlorophenoxy]acetic acid
CID 126019392
N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954864
N-[3-[(4-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 3608346
N-[4-[[3-chloro-4-[2-hydroxyethyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide
CID 15954881
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
2-[5-acetamido-2-(carboxymethoxy)phenyl]acetic acid
CID 142628351
N-[4-[[3-chloro-4-[2-(dimethylamino)ethylamino]phenyl]carbamothioylamino]phenyl]acetamide
CID 15954892
2-(4-acetamidophenoxy)-N-(3,4-dichlorophenyl)acetamide
CID 1296256
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
N-(4-acetamidophenyl)-3,5-dichloro-4-pentoxybenzamide
CID 18848410

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetic acid?
The IUPAC name of 2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetic acid (CID 15907989) is 2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetic acid is CC(=O)Nc1ccc(NC(=S)Nc2cc(Cl)c(OCC(=O)O)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetic acid?
The InChIKey is MFQYCZUGKJGRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O4S/c1-9(23)20-10-2-4-11(5-3-10)21-17(27)22-12-6-13(18)16(14(19)7-12)26-8-15(24)25/h2-7H,8H2,1H3,(H,20,23)(H,24,25)(H2,21,22,27).
What are the key properties of 2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetic acid?
2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetic acid has a molecular weight of 428.30 g/mol, XLogP of 4.22, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetic acid is sourced from PubChem (CID 15907989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).