phenyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate

C33H49N3O3S — CID 71533676

IUPACphenyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC(=S)NCCCCC(NC(=O)Oc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C33H49N3O3S/c1-2-3-4-5-6-7-8-9-10-11-18-26-31(40)34-27-20-19-25-30(32(37)35-28-21-14-12-15-22-28)36-33(38)39-29-23-16-13-17-24-29/h12-17,21-24,30H,2-11,18-20,25-27H2,1H3,(H,34,40)(H,35,37)(H,36,38)
InChIKeyKNGBKXOOWUXHDK-UHFFFAOYSA-N
MW567.84 g/mol
LogP8.57
Rot. Bonds21

About phenyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate

phenyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate (PubChem CID 71533676) has the molecular formula C33H49N3O3S and a molecular weight of 567.84 g/mol. Its IUPAC name is phenyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate
PubChem CID71533676
Molecular FormulaC33H49N3O3S
Molecular Weight567.84 g/mol
Exact Mass567.35
IUPAC Namephenyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC(=S)NCCCCC(NC(=O)Oc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C33H49N3O3S/c1-2-3-4-5-6-7-8-9-10-11-18-26-31(40)34-27-20-19-25-30(32(37)35-28-21-14-12-15-22-28)36-33(38)39-29-23-16-13-17-24-29/h12-17,21-24,30H,2-11,18-20,25-27H2,1H3,(H,34,40)(H,35,37)(H,36,38)
InChIKeyKNGBKXOOWUXHDK-UHFFFAOYSA-N
XLogP8.57
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.84
LogP ≤ 58.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate?
The IUPAC name of phenyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate (CID 71533676) is phenyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate.
What is the SMILES notation for phenyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate?
The canonical SMILES for phenyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate is CCCCCCCCCCCCCC(=S)NCCCCC(NC(=O)Oc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of phenyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate?
The InChIKey is KNGBKXOOWUXHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O3S/c1-2-3-4-5-6-7-8-9-10-11-18-26-31(40)34-27-20-19-25-30(32(37)35-28-21-14-12-15-22-28)36-33(38)39-29-23-16-13-17-24-29/h12-17,21-24,30H,2-11,18-20,25-27H2,1H3,(H,34,40)(H,35,37)(H,36,38).
What are the key properties of phenyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate?
phenyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate has a molecular weight of 567.84 g/mol, XLogP of 8.57, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 71533676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).