5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide

C18H19BrN2O2S — CID 17350353

IUPAC5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1
InChIInChI=1S/C18H19BrN2O2S/c1-2-3-11-23-16-10-9-13(19)12-15(16)17(22)21-18(24)20-14-7-5-4-6-8-14/h4-10,12H,2-3,11H2,1H3,(H2,20,21,22,24)
InChIKeyODTMWUUCAKPEDN-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.75
Rot. Bonds6

About 5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide

5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide (PubChem CID 17350353) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
PubChem CID17350353
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1
InChIInChI=1S/C18H19BrN2O2S/c1-2-3-11-23-16-10-9-13(19)12-15(16)17(22)21-18(24)20-14-7-5-4-6-8-14/h4-10,12H,2-3,11H2,1H3,(H2,20,21,22,24)
InChIKeyODTMWUUCAKPEDN-UHFFFAOYSA-N
XLogP4.75
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 17350349
5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17350414
5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide
CID 17350358
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17235186
5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133425
5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154919
5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
CID 17350375
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343576
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide (CID 17350353) is 5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1.
What is the InChIKey of 5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide?
The InChIKey is ODTMWUUCAKPEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-2-3-11-23-16-10-9-13(19)12-15(16)17(22)21-18(24)20-14-7-5-4-6-8-14/h4-10,12H,2-3,11H2,1H3,(H2,20,21,22,24).
What are the key properties of 5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide?
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide has a molecular weight of 407.33 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide is sourced from PubChem (CID 17350353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).