N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide

C17H25N3O2S — CID 17100521

IUPACN-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C17H25N3O2S/c1-4-5-6-7-15(21)20-17(23)19-14-10-8-13(9-11-14)18-16(22)12(2)3/h8-12H,4-7H2,1-3H3,(H,18,22)(H2,19,20,21,23)
InChIKeyDRTDIVQVKPVERL-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.67
Rot. Bonds7

About N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide

N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide (PubChem CID 17100521) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide.

Molecular Properties

Compound NameN-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide
PubChem CID17100521
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC NameN-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C17H25N3O2S/c1-4-5-6-7-15(21)20-17(23)19-14-10-8-13(9-11-14)18-16(22)12(2)3/h8-12H,4-7H2,1-3H3,(H,18,22)(H2,19,20,21,23)
InChIKeyDRTDIVQVKPVERL-UHFFFAOYSA-N
XLogP3.67
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.67
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-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
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
4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 26158462
N-[(4-acetylphenyl)carbamothioyl]tetradecanamide
CID 54791973
N-[(4-anilinophenyl)carbamothioyl]hexanamide
CID 4954014
N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide
CID 54791972

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide?
The IUPAC name of N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide (CID 17100521) is N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide.
What is the SMILES notation for N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide?
The canonical SMILES for N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide is CCCCCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)cc1.
What is the InChIKey of N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide?
The InChIKey is DRTDIVQVKPVERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-4-5-6-7-15(21)20-17(23)19-14-10-8-13(9-11-14)18-16(22)12(2)3/h8-12H,4-7H2,1-3H3,(H,18,22)(H2,19,20,21,23).
What are the key properties of N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide?
N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide has a molecular weight of 335.47 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide is sourced from PubChem (CID 17100521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).