1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea

C24H41N3OS — CID 136759286

IUPAC1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
SMILESCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccccc1O
InChIInChI=1S/C24H41N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-24(29)27-26-21-22-18-15-16-19-23(22)28/h15-16,18-19,21,28H,2-14,17,20H2,1H3,(H2,25,27,29)/b26-21-
InChIKeyUQOUMLSYUBEUEW-QLYXXIJNSA-N
MW419.68 g/mol
LogP6.67
Rot. Bonds17

About 1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea

1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 136759286) has the molecular formula C24H41N3OS and a molecular weight of 419.68 g/mol. Its IUPAC name is 1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID136759286
Molecular FormulaC24H41N3OS
Molecular Weight419.68 g/mol
Exact Mass419.30
IUPAC Name1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
SMILESCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccccc1O
InChIInChI=1S/C24H41N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-24(29)27-26-21-22-18-15-16-19-23(22)28/h15-16,18-19,21,28H,2-14,17,20H2,1H3,(H2,25,27,29)/b26-21-
InChIKeyUQOUMLSYUBEUEW-QLYXXIJNSA-N
XLogP6.67
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.68
LogP ≤ 56.67
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-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea
CID 3419652
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]undecanamide
CID 5053269
N-[(2-hydroxyphenyl)methylideneamino]octanamide
CID 3393777
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-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea (CID 136759286) is 1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea is CCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccccc1O.
What is the InChIKey of 1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is UQOUMLSYUBEUEW-QLYXXIJNSA-N. The full InChI is InChI=1S/C24H41N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-24(29)27-26-21-22-18-15-16-19-23(22)28/h15-16,18-19,21,28H,2-14,17,20H2,1H3,(H2,25,27,29)/b26-21-.
What are the key properties of 1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea?
1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 419.68 g/mol, XLogP of 6.67, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 136759286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).