N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide

C18H19BrN2O2S — CID 4941528

IUPACN-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1Br
InChIInChI=1S/C18H19BrN2O2S/c1-2-3-12-23-16-11-7-4-8-13(16)17(22)21-18(24)20-15-10-6-5-9-14(15)19/h4-11H,2-3,12H2,1H3,(H2,20,21,22,24)
InChIKeyXSXHJGHLRPSHRB-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.75
Rot. Bonds6

About N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide

N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide (PubChem CID 4941528) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide
PubChem CID4941528
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC NameN-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1Br
InChIInChI=1S/C18H19BrN2O2S/c1-2-3-12-23-16-11-7-4-8-13(16)17(22)21-18(24)20-15-10-6-5-9-14(15)19/h4-11H,2-3,12H2,1H3,(H2,20,21,22,24)
InChIKeyXSXHJGHLRPSHRB-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

N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942609
N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123016
N-[(2-bromophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628446
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 54784782
2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131066
N-[(2-butoxyphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123102
2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17113365
5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
CID 17350375
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094055
N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 4942913
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide?
The IUPAC name of N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide (CID 4941528) is N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide.
What is the SMILES notation for N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide?
The canonical SMILES for N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide is CCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide?
The InChIKey is XSXHJGHLRPSHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-2-3-12-23-16-11-7-4-8-13(16)17(22)21-18(24)20-15-10-6-5-9-14(15)19/h4-11H,2-3,12H2,1H3,(H2,20,21,22,24).
What are the key properties of N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide?
N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide 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 N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide is sourced from PubChem (CID 4941528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).