N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide

C24H39N3O2S — CID 54791172

IUPACN-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(NC(=O)CC)cc1
InChIInChI=1S/C24H39N3O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-23(29)27-24(30)26-21-18-16-20(17-19-21)25-22(28)4-2/h16-19H,3-15H2,1-2H3,(H,25,28)(H2,26,27,29,30)
InChIKeySNMVVCDWKDVDSH-UHFFFAOYSA-N
MW433.66 g/mol
LogP6.55
Rot. Bonds15

About N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide

N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide (PubChem CID 54791172) has the molecular formula C24H39N3O2S and a molecular weight of 433.66 g/mol. Its IUPAC name is N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide.

Molecular Properties

Compound NameN-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
PubChem CID54791172
Molecular FormulaC24H39N3O2S
Molecular Weight433.66 g/mol
Exact Mass433.28
IUPAC NameN-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(NC(=O)CC)cc1
InChIInChI=1S/C24H39N3O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-23(29)27-24(30)26-21-18-16-20(17-19-21)25-22(28)4-2/h16-19H,3-15H2,1-2H3,(H,25,28)(H2,26,27,29,30)
InChIKeySNMVVCDWKDVDSH-UHFFFAOYSA-N
XLogP6.55
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.66
LogP ≤ 56.55
H-Bond Donors ≤ 53
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-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223
N-[(4-bromophenyl)carbamothioyl]tetradecanamide
CID 54791999
N-[(4-bromophenyl)carbamothioyl]decanamide
CID 4599509
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-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamothioyl]octanamide
CID 43915035
N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide
CID 17100521

Frequently Asked Questions

What is the IUPAC name of N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide?
The IUPAC name of N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide (CID 54791172) is N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide.
What is the SMILES notation for N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide?
The canonical SMILES for N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(NC(=O)CC)cc1.
What is the InChIKey of N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide?
The InChIKey is SNMVVCDWKDVDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-23(29)27-24(30)26-21-18-16-20(17-19-21)25-22(28)4-2/h16-19H,3-15H2,1-2H3,(H,25,28)(H2,26,27,29,30).
What are the key properties of N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide?
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide has a molecular weight of 433.66 g/mol, XLogP of 6.55, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide is sourced from PubChem (CID 54791172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).