N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide

C28H48N4OS — CID 3893705

IUPACN-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
SMILESCCCCCCCCCCCCCCCCCCNC(=S)NN=Cc1ccc(NC(C)=O)cc1
InChIInChI=1S/C28H48N4OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-28(34)32-30-24-26-19-21-27(22-20-26)31-25(2)33/h19-22,24H,3-18,23H2,1-2H3,(H,31,33)(H2,29,32,34)
InChIKeyTXEMUBJIUOFIGE-UHFFFAOYSA-N
MW488.79 g/mol
LogP7.70
Rot. Bonds20

About N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide

N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide (PubChem CID 3893705) has the molecular formula C28H48N4OS and a molecular weight of 488.79 g/mol. Its IUPAC name is N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
PubChem CID3893705
Molecular FormulaC28H48N4OS
Molecular Weight488.79 g/mol
Exact Mass488.35
IUPAC NameN-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
SMILESCCCCCCCCCCCCCCCCCCNC(=S)NN=Cc1ccc(NC(C)=O)cc1
InChIInChI=1S/C28H48N4OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-28(34)32-30-24-26-19-21-27(22-20-26)31-25(2)33/h19-22,24H,3-18,23H2,1-2H3,(H,31,33)(H2,29,32,34)
InChIKeyTXEMUBJIUOFIGE-UHFFFAOYSA-N
XLogP7.70
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.79
LogP ≤ 57.70
H-Bond Donors ≤ 53
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-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
CID 4561858
1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea
CID 3914155
1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea
CID 3978201
1-[(4-bromophenyl)methylideneamino]-3-butylthiourea
CID 5149307
methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate
CID 6378083
1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 3752376
N-[4-[(E)-[(4-hydroxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 143848723
2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 3992206
1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136759286
1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea
CID 3419652
methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350345
N-[(4-acetamidophenyl)methylideneamino]-2-hydroxyacetamide
CID 20982377

Frequently Asked Questions

What is the IUPAC name of N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide (CID 3893705) is N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide is CCCCCCCCCCCCCCCCCCNC(=S)NN=Cc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide?
The InChIKey is TXEMUBJIUOFIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N4OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-28(34)32-30-24-26-19-21-27(22-20-26)31-25(2)33/h19-22,24H,3-18,23H2,1-2H3,(H,31,33)(H2,29,32,34).
What are the key properties of N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide?
N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide has a molecular weight of 488.79 g/mol, XLogP of 7.70, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide is sourced from PubChem (CID 3893705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).