1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea

C25H43N3S — CID 4561858

IUPAC1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
SMILESCCCCCCCCCCCCCCCCNC(=S)NN=Cc1ccc(C)cc1
InChIInChI=1S/C25H43N3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-25(29)28-27-22-24-19-17-23(2)18-20-24/h17-20,22H,3-16,21H2,1-2H3,(H2,26,28,29)
InChIKeyWXNQHTDEWUPUMD-UHFFFAOYSA-N
MW417.71 g/mol
LogP7.27
Rot. Bonds17

About 1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea

1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea (PubChem CID 4561858) has the molecular formula C25H43N3S and a molecular weight of 417.71 g/mol. Its IUPAC name is 1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
PubChem CID4561858
Molecular FormulaC25H43N3S
Molecular Weight417.71 g/mol
Exact Mass417.32
IUPAC Name1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
SMILESCCCCCCCCCCCCCCCCNC(=S)NN=Cc1ccc(C)cc1
InChIInChI=1S/C25H43N3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-25(29)28-27-22-24-19-17-23(2)18-20-24/h17-20,22H,3-16,21H2,1-2H3,(H2,26,28,29)
InChIKeyWXNQHTDEWUPUMD-UHFFFAOYSA-N
XLogP7.27
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.71
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea
CID 3914155
1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea
CID 3978201
N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
CID 3893705
1-[(4-bromophenyl)methylideneamino]-3-butylthiourea
CID 5149307
1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 3752376
N-[(E)-(4-methylphenyl)methylideneamino]octanamide
CID 6042307
1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136759286
1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea
CID 3419652
methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate
CID 6378083
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea
CID 135725943
1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 9216342
1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 5100536

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea (CID 4561858) is 1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea is CCCCCCCCCCCCCCCCNC(=S)NN=Cc1ccc(C)cc1.
What is the InChIKey of 1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea?
The InChIKey is WXNQHTDEWUPUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-25(29)28-27-22-24-19-17-23(2)18-20-24/h17-20,22H,3-16,21H2,1-2H3,(H2,26,28,29).
What are the key properties of 1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea?
1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea has a molecular weight of 417.71 g/mol, XLogP of 7.27, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 4561858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).