O-[1-(2-hydroxy-5-methylphenyl)dodecylideneamino] N-phenylcarbamothioate

C26H36N2O2S — CID 4557682

IUPACO-[1-(2-hydroxy-5-methylphenyl)dodecylideneamino] N-phenylcarbamothioate
SMILESCCCCCCCCCCCC(=NOC(=S)Nc1ccccc1)c1cc(C)ccc1O
InChIInChI=1S/C26H36N2O2S/c1-3-4-5-6-7-8-9-10-14-17-24(23-20-21(2)18-19-25(23)29)28-30-26(31)27-22-15-12-11-13-16-22/h11-13,15-16,18-20,29H,3-10,14,17H2,1-2H3,(H,27,31)
InChIKeyPAVIAFSKKSFJIV-UHFFFAOYSA-N
MW440.65 g/mol
LogP7.74
Rot. Bonds13

About O-[1-(2-hydroxy-5-methylphenyl)dodecylideneamino] N-phenylcarbamothioate

O-[1-(2-hydroxy-5-methylphenyl)dodecylideneamino] N-phenylcarbamothioate (PubChem CID 4557682) has the molecular formula C26H36N2O2S and a molecular weight of 440.65 g/mol. Its IUPAC name is O-[1-(2-hydroxy-5-methylphenyl)dodecylideneamino] N-phenylcarbamothioate.

Molecular Properties

Compound NameO-[1-(2-hydroxy-5-methylphenyl)dodecylideneamino] N-phenylcarbamothioate
PubChem CID4557682
Molecular FormulaC26H36N2O2S
Molecular Weight440.65 g/mol
Exact Mass440.25
IUPAC NameO-[1-(2-hydroxy-5-methylphenyl)dodecylideneamino] N-phenylcarbamothioate
SMILESCCCCCCCCCCCC(=NOC(=S)Nc1ccccc1)c1cc(C)ccc1O
InChIInChI=1S/C26H36N2O2S/c1-3-4-5-6-7-8-9-10-14-17-24(23-20-21(2)18-19-25(23)29)28-30-26(31)27-22-15-12-11-13-16-22/h11-13,15-16,18-20,29H,3-10,14,17H2,1-2H3,(H,27,31)
InChIKeyPAVIAFSKKSFJIV-UHFFFAOYSA-N
XLogP7.74
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-N-hydroxy-C-nonylcarbonimidoyl]-4-methylphenol
CID 135948988
3-[(Z)-1-(2-hydroxy-5-methylphenyl)dodecylideneamino]oxypropanoic acid
CID 136658473
2-[(Z)-N-anilino-C-[(11Z)-11-(2-hydroxy-4-methylphenyl)-11-(phenylhydrazinylidene)undecyl]carbonimidoyl]-5-methylphenol
CID 136886923
2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol
CID 135684564
N-phenyloctanethioamide
CID 3767527
1-(2-hydroxy-5-methylphenyl)dodecan-1-one
CID 158719542
dodecanamide;2-hydroxy-N-phenylbenzamide
CID 174887161
1-phenyl-3-[(E)-1-phenylhexylideneamino]thiourea
CID 6391805
1-(3,4-dimethoxyphenyl)-3-[(E)-1-(2-hydroxy-5-methylphenyl)propylideneamino]thiourea
CID 135846458
[(E)-[1-(2-hydroxy-4-methylphenyl)-2-phenylethylidene]amino] N-phenylcarbamate
CID 135698998
1-(4-methylphenyl)-3-[(Z)-1-phenylpentylideneamino]thiourea
CID 6131885
4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol
CID 135615488

Frequently Asked Questions

What is the IUPAC name of O-[1-(2-hydroxy-5-methylphenyl)dodecylideneamino] N-phenylcarbamothioate?
The IUPAC name of O-[1-(2-hydroxy-5-methylphenyl)dodecylideneamino] N-phenylcarbamothioate (CID 4557682) is O-[1-(2-hydroxy-5-methylphenyl)dodecylideneamino] N-phenylcarbamothioate.
What is the SMILES notation for O-[1-(2-hydroxy-5-methylphenyl)dodecylideneamino] N-phenylcarbamothioate?
The canonical SMILES for O-[1-(2-hydroxy-5-methylphenyl)dodecylideneamino] N-phenylcarbamothioate is CCCCCCCCCCCC(=NOC(=S)Nc1ccccc1)c1cc(C)ccc1O.
What is the InChIKey of O-[1-(2-hydroxy-5-methylphenyl)dodecylideneamino] N-phenylcarbamothioate?
The InChIKey is PAVIAFSKKSFJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2S/c1-3-4-5-6-7-8-9-10-14-17-24(23-20-21(2)18-19-25(23)29)28-30-26(31)27-22-15-12-11-13-16-22/h11-13,15-16,18-20,29H,3-10,14,17H2,1-2H3,(H,27,31).
What are the key properties of O-[1-(2-hydroxy-5-methylphenyl)dodecylideneamino] N-phenylcarbamothioate?
O-[1-(2-hydroxy-5-methylphenyl)dodecylideneamino] N-phenylcarbamothioate has a molecular weight of 440.65 g/mol, XLogP of 7.74, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1-(2-hydroxy-5-methylphenyl)dodecylideneamino] N-phenylcarbamothioate is sourced from PubChem (CID 4557682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).