1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea

C25H43N3OS — CID 5100536

IUPAC1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea
SMILESCCCCCCCCCCCCCCCCNC(=S)NN=Cc1ccccc1OC
InChIInChI=1S/C25H43N3OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-26-25(30)28-27-22-23-19-16-17-20-24(23)29-2/h16-17,19-20,22H,3-15,18,21H2,1-2H3,(H2,26,28,30)
InChIKeyPZGJHGVAFWYJJA-UHFFFAOYSA-N
MW433.71 g/mol
LogP6.97
Rot. Bonds18

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

1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea (PubChem CID 5100536) has the molecular formula C25H43N3OS and a molecular weight of 433.71 g/mol. Its IUPAC name is 1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea
PubChem CID5100536
Molecular FormulaC25H43N3OS
Molecular Weight433.71 g/mol
Exact Mass433.31
IUPAC Name1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea
SMILESCCCCCCCCCCCCCCCCNC(=S)NN=Cc1ccccc1OC
InChIInChI=1S/C25H43N3OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-26-25(30)28-27-22-23-19-16-17-20-24(23)29-2/h16-17,19-20,22H,3-15,18,21H2,1-2H3,(H2,26,28,30)
InChIKeyPZGJHGVAFWYJJA-UHFFFAOYSA-N
XLogP6.97
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.71
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea
CID 4532382
1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136759286
1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea
CID 3419652
1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 110508310
2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 3992206
1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea
CID 110338496
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea
CID 135725943
(E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 6106605
1-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea
CID 3914155
1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
CID 4561858
1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea
CID 110534061

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea (CID 5100536) is 1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea is CCCCCCCCCCCCCCCCNC(=S)NN=Cc1ccccc1OC.
What is the InChIKey of 1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is PZGJHGVAFWYJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-26-25(30)28-27-22-23-19-16-17-20-24(23)29-2/h16-17,19-20,22H,3-15,18,21H2,1-2H3,(H2,26,28,30).
What are the key properties of 1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea?
1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 433.71 g/mol, XLogP of 6.97, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 5100536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).