N-[4-[(3,5-dichloro-4-hydroxy-2-methylphenyl)carbamothioylamino]phenyl]acetamide

C16H15Cl2N3O2S — CID 15954944

IUPACN-[4-[(3,5-dichloro-4-hydroxy-2-methylphenyl)carbamothioylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)Nc2cc(Cl)c(O)c(Cl)c2C)cc1
InChIInChI=1S/C16H15Cl2N3O2S/c1-8-13(7-12(17)15(23)14(8)18)21-16(24)20-11-5-3-10(4-6-11)19-9(2)22/h3-7,23H,1-2H3,(H,19,22)(H2,20,21,24)
InChIKeyOXENGAVDZYEAEE-UHFFFAOYSA-N
MW384.29 g/mol
LogP4.77
Rot. Bonds3

About N-[4-[(3,5-dichloro-4-hydroxy-2-methylphenyl)carbamothioylamino]phenyl]acetamide

N-[4-[(3,5-dichloro-4-hydroxy-2-methylphenyl)carbamothioylamino]phenyl]acetamide (PubChem CID 15954944) has the molecular formula C16H15Cl2N3O2S and a molecular weight of 384.29 g/mol. Its IUPAC name is N-[4-[(3,5-dichloro-4-hydroxy-2-methylphenyl)carbamothioylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3,5-dichloro-4-hydroxy-2-methylphenyl)carbamothioylamino]phenyl]acetamide
PubChem CID15954944
Molecular FormulaC16H15Cl2N3O2S
Molecular Weight384.29 g/mol
Exact Mass383.03
IUPAC NameN-[4-[(3,5-dichloro-4-hydroxy-2-methylphenyl)carbamothioylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)Nc2cc(Cl)c(O)c(Cl)c2C)cc1
InChIInChI=1S/C16H15Cl2N3O2S/c1-8-13(7-12(17)15(23)14(8)18)21-16(24)20-11-5-3-10(4-6-11)19-9(2)22/h3-7,23H,1-2H3,(H,19,22)(H2,20,21,24)
InChIKeyOXENGAVDZYEAEE-UHFFFAOYSA-N
XLogP4.77
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea
CID 87654577
N-[4-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954830
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954823
N-[3-[(4-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 3608346
N-[4-[[3-chloro-4-[2-(dimethylamino)ethylamino]phenyl]carbamothioylamino]phenyl]acetamide
CID 15954892
N-[3-[(4-methylphenyl)carbamothioylamino]phenyl]acetamide
CID 19678459
N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide
CID 2796884
N-[4-(methylcarbamothioylamino)phenyl]acetamide
CID 7941957
N-[4-[[3-chloro-4-[2-hydroxyethyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide
CID 15954881
2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetic acid
CID 15907989
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,5-dichloro-4-hydroxy-2-methylphenyl)carbamothioylamino]phenyl]acetamide?
The IUPAC name of N-[4-[(3,5-dichloro-4-hydroxy-2-methylphenyl)carbamothioylamino]phenyl]acetamide (CID 15954944) is N-[4-[(3,5-dichloro-4-hydroxy-2-methylphenyl)carbamothioylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[(3,5-dichloro-4-hydroxy-2-methylphenyl)carbamothioylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[(3,5-dichloro-4-hydroxy-2-methylphenyl)carbamothioylamino]phenyl]acetamide is CC(=O)Nc1ccc(NC(=S)Nc2cc(Cl)c(O)c(Cl)c2C)cc1.
What is the InChIKey of N-[4-[(3,5-dichloro-4-hydroxy-2-methylphenyl)carbamothioylamino]phenyl]acetamide?
The InChIKey is OXENGAVDZYEAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O2S/c1-8-13(7-12(17)15(23)14(8)18)21-16(24)20-11-5-3-10(4-6-11)19-9(2)22/h3-7,23H,1-2H3,(H,19,22)(H2,20,21,24).
What are the key properties of N-[4-[(3,5-dichloro-4-hydroxy-2-methylphenyl)carbamothioylamino]phenyl]acetamide?
N-[4-[(3,5-dichloro-4-hydroxy-2-methylphenyl)carbamothioylamino]phenyl]acetamide has a molecular weight of 384.29 g/mol, XLogP of 4.77, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,5-dichloro-4-hydroxy-2-methylphenyl)carbamothioylamino]phenyl]acetamide is sourced from PubChem (CID 15954944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).