N-(4-butylphenyl)-5-(tert-butylsulfonylamino)pentanethioamide

C19H32N2O2S2 — CID 20630491

IUPACN-(4-butylphenyl)-5-(tert-butylsulfonylamino)pentanethioamide
SMILESCCCCc1ccc(NC(=S)CCCCNS(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H32N2O2S2/c1-5-6-9-16-11-13-17(14-12-16)21-18(24)10-7-8-15-20-25(22,23)19(2,3)4/h11-14,20H,5-10,15H2,1-4H3,(H,21,24)
InChIKeyABCQHICJEDAMOB-UHFFFAOYSA-N
MW384.61 g/mol
LogP4.66
Rot. Bonds10

About N-(4-butylphenyl)-5-(tert-butylsulfonylamino)pentanethioamide

N-(4-butylphenyl)-5-(tert-butylsulfonylamino)pentanethioamide (PubChem CID 20630491) has the molecular formula C19H32N2O2S2 and a molecular weight of 384.61 g/mol. Its IUPAC name is N-(4-butylphenyl)-5-(tert-butylsulfonylamino)pentanethioamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-5-(tert-butylsulfonylamino)pentanethioamide
PubChem CID20630491
Molecular FormulaC19H32N2O2S2
Molecular Weight384.61 g/mol
Exact Mass384.19
IUPAC NameN-(4-butylphenyl)-5-(tert-butylsulfonylamino)pentanethioamide
SMILESCCCCc1ccc(NC(=S)CCCCNS(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H32N2O2S2/c1-5-6-9-16-11-13-17(14-12-16)21-18(24)10-7-8-15-20-25(22,23)19(2,3)4/h11-14,20H,5-10,15H2,1-4H3,(H,21,24)
InChIKeyABCQHICJEDAMOB-UHFFFAOYSA-N
XLogP4.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.61
LogP ≤ 54.66
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-[4-(4-butylanilino)butyl]-2-methylpropane-2-sulfonamide
CID 70938800
4-butyl-N-[[4-[(tert-butylsulfonylamino)methyl]phenyl]methyl]benzamide
CID 58145312
N-(4-butylphenyl)-6-(propan-2-ylsulfonylamino)hexanamide
CID 20630493
5-(butan-2-ylsulfonylamino)-N-(4-butylphenyl)pentanamide
CID 20630489
N-(4-butylphenyl)-4-[(tert-butylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 20630466
N-[[4-[(4-butylanilino)methyl]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide
CID 59231468
N-(4-butylphenyl)-2,2-dimethylpropanamide
CID 4601922
N'-(4-butylphenyl)-N-pentyloxamide
CID 108502416
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
N-(4-butylphenyl)-4-(trifluoromethylsulfonylamino)benzamide
CID 20630469
2-amino-N-(4-butylphenyl)-2-methylpropanamide
CID 61267154
N-(4-butylphenyl)-3-methylsulfonylpropanamide
CID 127504583

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-5-(tert-butylsulfonylamino)pentanethioamide?
The IUPAC name of N-(4-butylphenyl)-5-(tert-butylsulfonylamino)pentanethioamide (CID 20630491) is N-(4-butylphenyl)-5-(tert-butylsulfonylamino)pentanethioamide.
What is the SMILES notation for N-(4-butylphenyl)-5-(tert-butylsulfonylamino)pentanethioamide?
The canonical SMILES for N-(4-butylphenyl)-5-(tert-butylsulfonylamino)pentanethioamide is CCCCc1ccc(NC(=S)CCCCNS(=O)(=O)C(C)(C)C)cc1.
What is the InChIKey of N-(4-butylphenyl)-5-(tert-butylsulfonylamino)pentanethioamide?
The InChIKey is ABCQHICJEDAMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2S2/c1-5-6-9-16-11-13-17(14-12-16)21-18(24)10-7-8-15-20-25(22,23)19(2,3)4/h11-14,20H,5-10,15H2,1-4H3,(H,21,24).
What are the key properties of N-(4-butylphenyl)-5-(tert-butylsulfonylamino)pentanethioamide?
N-(4-butylphenyl)-5-(tert-butylsulfonylamino)pentanethioamide has a molecular weight of 384.61 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-5-(tert-butylsulfonylamino)pentanethioamide is sourced from PubChem (CID 20630491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).