N-[(4-bromophenyl)carbamothioyl]tetradecanamide

C21H33BrN2OS — CID 54791999

IUPACN-[(4-bromophenyl)carbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C21H33BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(25)24-21(26)23-19-16-14-18(22)15-17-19/h14-17H,2-13H2,1H3,(H2,23,24,25,26)
InChIKeyDHZZIPPDVONPHD-UHFFFAOYSA-N
MW441.48 g/mol
LogP6.96
Rot. Bonds13

About N-[(4-bromophenyl)carbamothioyl]tetradecanamide

N-[(4-bromophenyl)carbamothioyl]tetradecanamide (PubChem CID 54791999) has the molecular formula C21H33BrN2OS and a molecular weight of 441.48 g/mol. Its IUPAC name is N-[(4-bromophenyl)carbamothioyl]tetradecanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)carbamothioyl]tetradecanamide
PubChem CID54791999
Molecular FormulaC21H33BrN2OS
Molecular Weight441.48 g/mol
Exact Mass440.15
IUPAC NameN-[(4-bromophenyl)carbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C21H33BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(25)24-21(26)23-19-16-14-18(22)15-17-19/h14-17H,2-13H2,1H3,(H2,23,24,25,26)
InChIKeyDHZZIPPDVONPHD-UHFFFAOYSA-N
XLogP6.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223
N-[(4-bromophenyl)carbamothioyl]decanamide
CID 4599509
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
N-[(4-fluorophenyl)carbamothioyl]tetradecanamide
CID 54792031
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157
N-[(4-acetylphenyl)carbamothioyl]tetradecanamide
CID 54791973
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide
CID 54791972
N-[(4-cyanophenyl)carbamothioyl]octanamide
CID 4958873
N-[(4-anilinophenyl)carbamothioyl]hexanamide
CID 4954014
N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide
CID 17100521

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)carbamothioyl]tetradecanamide?
The IUPAC name of N-[(4-bromophenyl)carbamothioyl]tetradecanamide (CID 54791999) is N-[(4-bromophenyl)carbamothioyl]tetradecanamide.
What is the SMILES notation for N-[(4-bromophenyl)carbamothioyl]tetradecanamide?
The canonical SMILES for N-[(4-bromophenyl)carbamothioyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)carbamothioyl]tetradecanamide?
The InChIKey is DHZZIPPDVONPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(25)24-21(26)23-19-16-14-18(22)15-17-19/h14-17H,2-13H2,1H3,(H2,23,24,25,26).
What are the key properties of N-[(4-bromophenyl)carbamothioyl]tetradecanamide?
N-[(4-bromophenyl)carbamothioyl]tetradecanamide has a molecular weight of 441.48 g/mol, XLogP of 6.96, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)carbamothioyl]tetradecanamide is sourced from PubChem (CID 54791999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).