N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide

C18H18Br2N2O3S — CID 17114635

IUPACN-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C18H18Br2N2O3S/c1-10(2)9-25-13-5-3-11(4-6-13)17(24)22-18(26)21-12-7-14(19)16(23)15(20)8-12/h3-8,10,23H,9H2,1-2H3,(H2,21,22,24,26)
InChIKeyJVSNWHVBUZQIFC-UHFFFAOYSA-N
MW502.23 g/mol
LogP5.08
Rot. Bonds5

About N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide

N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 17114635) has the molecular formula C18H18Br2N2O3S and a molecular weight of 502.23 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID17114635
Molecular FormulaC18H18Br2N2O3S
Molecular Weight502.23 g/mol
Exact Mass499.94
IUPAC NameN-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C18H18Br2N2O3S/c1-10(2)9-25-13-5-3-11(4-6-13)17(24)22-18(26)21-12-7-14(19)16(23)15(20)8-12/h3-8,10,23H,9H2,1-2H3,(H2,21,22,24,26)
InChIKeyJVSNWHVBUZQIFC-UHFFFAOYSA-N
XLogP5.08
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.23
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17235735
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937330
N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 22776079
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937376
4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43887960
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956992
3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352339
methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17352230
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17234544
3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17079943

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 17114635) is N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1.
What is the InChIKey of N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is JVSNWHVBUZQIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2N2O3S/c1-10(2)9-25-13-5-3-11(4-6-13)17(24)22-18(26)21-12-7-14(19)16(23)15(20)8-12/h3-8,10,23H,9H2,1-2H3,(H2,21,22,24,26).
What are the key properties of N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 502.23 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17114635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).