N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide

C17H16BrFN2O2S — CID 22775772

IUPACN-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C17H16BrFN2O2S/c1-2-8-23-13-5-3-4-11(9-13)16(22)21-17(24)20-15-7-6-12(18)10-14(15)19/h3-7,9-10H,2,8H2,1H3,(H2,20,21,22,24)
InChIKeyNKXQVMNHCHHYHO-UHFFFAOYSA-N
MW411.30 g/mol
LogP4.50
Rot. Bonds5

About N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide

N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide (PubChem CID 22775772) has the molecular formula C17H16BrFN2O2S and a molecular weight of 411.30 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide
PubChem CID22775772
Molecular FormulaC17H16BrFN2O2S
Molecular Weight411.30 g/mol
Exact Mass410.01
IUPAC NameN-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C17H16BrFN2O2S/c1-2-8-23-13-5-3-4-11(9-13)16(22)21-17(24)20-15-7-6-12(18)10-14(15)19/h3-7,9-10H,2,8H2,1H3,(H2,20,21,22,24)
InChIKeyNKXQVMNHCHHYHO-UHFFFAOYSA-N
XLogP4.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide
CID 22779598
N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide
CID 4960310
N-[(2-methoxyphenyl)carbamothioyl]-3-propoxybenzamide
CID 2901874
5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
CID 1305042
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide
CID 2283172
N-(4-bromo-2-methylphenyl)-3-propoxybenzamide
CID 2293914
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1259259
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide
CID 23096364
N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
CID 2184986
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 19629523
5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid
CID 4513562
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 1292820

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide (CID 22775772) is N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2F)c1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide?
The InChIKey is NKXQVMNHCHHYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O2S/c1-2-8-23-13-5-3-4-11(9-13)16(22)21-17(24)20-15-7-6-12(18)10-14(15)19/h3-7,9-10H,2,8H2,1H3,(H2,20,21,22,24).
What are the key properties of N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide?
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide has a molecular weight of 411.30 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide is sourced from PubChem (CID 22775772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).