1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea

C26H45N3OS — CID 3419652

IUPAC1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea
SMILESCCCCCCCCCCCCCCCCCCNC(=S)NN=Cc1ccccc1O
InChIInChI=1S/C26H45N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-26(31)29-28-23-24-20-17-18-21-25(24)30/h17-18,20-21,23,30H,2-16,19,22H2,1H3,(H2,27,29,31)
InChIKeyWNACIALNKLPCHY-UHFFFAOYSA-N
MW447.73 g/mol
LogP7.45
Rot. Bonds19

About 1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea

1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea (PubChem CID 3419652) has the molecular formula C26H45N3OS and a molecular weight of 447.73 g/mol. Its IUPAC name is 1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea.

Molecular Properties

Compound Name1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea
PubChem CID3419652
Molecular FormulaC26H45N3OS
Molecular Weight447.73 g/mol
Exact Mass447.33
IUPAC Name1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea
SMILESCCCCCCCCCCCCCCCCCCNC(=S)NN=Cc1ccccc1O
InChIInChI=1S/C26H45N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-26(31)29-28-23-24-20-17-18-21-25(24)30/h17-18,20-21,23,30H,2-16,19,22H2,1H3,(H2,27,29,31)
InChIKeyWNACIALNKLPCHY-UHFFFAOYSA-N
XLogP7.45
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.73
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136759286
1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 5100536
2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 3992206
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 135452581
1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea
CID 4532382
N-[(2-hydroxyphenyl)methylideneamino]octanamide
CID 3393777
N-[(2-hydroxyphenyl)methylideneamino]undecanamide
CID 5053269
N-[(E)-(2-hydroxyphenyl)methylideneamino]pentanamide
CID 135509646
2-[(pentylhydrazinylidene)methyl]phenol
CID 173213251
1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
CID 4561858
1,3-bis[(2-hydroxyphenyl)methylideneamino]thiourea
CID 3446799
N-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]tetradecanamide
CID 136719377

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea?
The IUPAC name of 1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea (CID 3419652) is 1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea.
What is the SMILES notation for 1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea?
The canonical SMILES for 1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea is CCCCCCCCCCCCCCCCCCNC(=S)NN=Cc1ccccc1O.
What is the InChIKey of 1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea?
The InChIKey is WNACIALNKLPCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-26(31)29-28-23-24-20-17-18-21-25(24)30/h17-18,20-21,23,30H,2-16,19,22H2,1H3,(H2,27,29,31).
What are the key properties of 1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea?
1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea has a molecular weight of 447.73 g/mol, XLogP of 7.45, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea is sourced from PubChem (CID 3419652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).