5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide

C20H23BrN2O3S — CID 17352134

IUPAC5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
SMILESCCCOc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC)cc1
InChIInChI=1S/C20H23BrN2O3S/c1-3-11-25-16-8-6-15(7-9-16)22-20(27)23-19(24)17-13-14(21)5-10-18(17)26-12-4-2/h5-10,13H,3-4,11-12H2,1-2H3,(H2,22,23,24,27)
InChIKeyCDISHWSTSWXUFV-UHFFFAOYSA-N
MW451.39 g/mol
LogP5.15
Rot. Bonds8

About 5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide

5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide (PubChem CID 17352134) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is 5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
PubChem CID17352134
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Name5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
SMILESCCCOc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC)cc1
InChIInChI=1S/C20H23BrN2O3S/c1-3-11-25-16-8-6-15(7-9-16)22-20(27)23-19(24)17-13-14(21)5-10-18(17)26-12-4-2/h5-10,13H,3-4,11-12H2,1-2H3,(H2,22,23,24,27)
InChIKeyCDISHWSTSWXUFV-UHFFFAOYSA-N
XLogP5.15
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide
CID 17353312
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351970
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17130781
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351133
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351139
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
CID 17351966
5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide
CID 17350358
5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352047
5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352140

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide (CID 17352134) is 5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide is CCCOc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC)cc1.
What is the InChIKey of 5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide?
The InChIKey is CDISHWSTSWXUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-3-11-25-16-8-6-15(7-9-16)22-20(27)23-19(24)17-13-14(21)5-10-18(17)26-12-4-2/h5-10,13H,3-4,11-12H2,1-2H3,(H2,22,23,24,27).
What are the key properties of 5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide?
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide has a molecular weight of 451.39 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17352134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).